ChemSpider 2D Image | 3062 | C4H4S2

3062

  • Molecular FormulaC4H4S2
  • Average mass116.205 Da
  • Monoisotopic mass115.975441 Da
  • ChemSpider ID455932

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

231-881-1 [EINECS]
2-Mercaptothiophene
2-Thienylthiol
2-Thiophenethiol [ACD/Index Name] [ACD/IUPAC Name]
2-Thiophènethiol [French] [ACD/IUPAC Name]
2-Thiophenthiol [German] [ACD/IUPAC Name]
3062
7774-74-5 [RN]
T5SJ BSH [WLN]
Thienylmercaptan
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F3LB1437XQ [DBID]
MFCD00051666 [DBID] [MDL number]
CCRIS 4693 [DBID]
FEMA 3062 [DBID]
FEMA No. 3062 [DBID]
KM 01273 [DBID]
UNII:F3LB1437XQ [DBID]
UNII-F3LB1437XQ [DBID]
W306207_ALDRICH [DBID]
ZINC02169156 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-15366]
      Oily, colourless to orange liquid; powerful, sulferaceous, burnt-caramel, roasted-coffee odour Food and Agriculture Organization of the United Nations 2-Mercaptothiophene
    • Safety:

      20/21/22 Novochemy [NC-15366]
      20/21/36/37/39 Novochemy [NC-15366]
      20/22-36/37/38 Alfa Aesar B22642
      26-36/37 Alfa Aesar B22642
      GHS07 Biosynth Q-100826
      GHS07; GHS09 Novochemy [NC-15366]
      H302-H332-H315-H319-H335 Alfa Aesar B22642
      H315; H319; H335 Biosynth Q-100826
      H332; H403 Novochemy [NC-15366]
      Harmful/Irritant/Stench/Air Sensitive/Light Sensitive/Store under Argon/Keep Cold SynQuest 59508, 5H61-1-X0
      IRRITANT Matrix Scientific 099206
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100826
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22642
      P309+P311; P211; P242 Novochemy [NC-15366]
      R52/53 Novochemy [NC-15366]
      Warning Alfa Aesar B22642
      Warning Biosynth Q-100826
      Warning Novochemy [NC-15366]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22642
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B22642
      Xi Abblis Chemicals AB1005975
  • Gas Chromatography
    • Retention Index (Kovats):

      999 (estimated with error: 46) NIST Spectra mainlib_333803, replib_1993
      942 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 7774745; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas Chromatographic infrared and mass spectrometric data for identification of isomeric alkylthienylsulphides, Zh. Anal. Khim., 45, 1990, 535-543.) NIST Spectra nist ri
      946 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 7774745; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas Chromatographic infrared and mass spectrometric data for identification of isomeric alkylthienylsulphides, Zh. Anal. Khim., 45, 1990, 535-543.) NIST Spectra nist ri
      953 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 7774745; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas Chromatographic infrared and mass spectrometric data for identification of isomeric alkylthienylsulphides, Zh. Anal. Khim., 45, 1990, 535-543.) NIST Spectra nist ri
      1530 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 180 C; End time: 30 min; Start time: 4 min; CAS no: 7774745; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Yeo, H.C.H.; Shibamoto, T., Microwave-induced volatiles of the Maillard model system under different pH conditions, J. Agric. Food Chem., 39(2), 1991, 370-373.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      953 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 7774745; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 46(6), 1998, 2260-2265.) NIST Spectra nist ri
      983 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 86.3 m; Column type: Capillary; CAS no: 7774745; Active phase: RTX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Chen, Y.; Ho, C.-T., Effects of carosine on volatile generation from Maillard reaction of ribose and cysteine, J. Agric. Food Chem., 50, 2002, 2372-2376.) NIST Spectra nist ri
      1532 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 7774745; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., A study of the volatiles isolated from a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 25(1), 1977, 109-112.) NIST Spectra nist ri
      1524 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 7774745; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., Study of meat volatiles associated with aroma generated in a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 24(4), 1976, 843-846.) NIST Spectra nist ri
    • Retention Index (Linear):

      920 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; CAS no: 7774745; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas Chromatographic infrared and mass spectrometric data for identification of isomeric alkylthienylsulphides, Zh. Anal. Khim., 45, 1990, 535-543.) NIST Spectra nist ri
      921 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; CAS no: 7774745; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas Chromatographic infrared and mass spectrometric data for identification of isomeric alkylthienylsulphides, Zh. Anal. Khim., 45, 1990, 535-543.) NIST Spectra nist ri
      925 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; CAS no: 7774745; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas Chromatographic infrared and mass spectrometric data for identification of isomeric alkylthienylsulphides, Zh. Anal. Khim., 45, 1990, 535-543.) NIST Spectra nist ri
      976.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 7774745; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      977 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 7774745; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5'-imp and cysteine, J. Braz. Chem. Soc., 9(3), 1998, 261-271.) NIST Spectra nist ri
      1554 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C(5min)=>fast=>60C(5min)=>4C/min=>220C(20min); CAS no: 7774745; Active phase: CP-Wax 52CB; Phase thickness: 0.21 um; Data type: Linear RI; Authors: Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5'-imp and cysteine, J. Braz. Chem. Soc., 9(3), 1998, 261-271.) NIST Spectra nist ri
      1559 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 7774745; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 42, 1988, 261-272.) NIST Spectra nist ri
      1561 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 7774745; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 42, 1988, 261-272.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 166.9±13.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 54.7±19.8 °C
Index of Refraction: 1.636
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.02
ACD/KOC (pH 5.5): 355.89
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 2.70
ACD/KOC (pH 7.4): 35.58
Polar Surface Area: 67 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 91.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.708  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  750.6
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  592.23 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.442E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -1.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3911
   Biowin6 (MITI Non-Linear Model):   0.3850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  85.9 Pa (0.644 mm Hg)
  Log Koa (Koawin est  ): 4.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-008 
       Octanol/air (Koa) model:  6.84E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.26E-006 
       Mackay model           :  2.8E-006 
       Octanol/air (Koa) model:  5.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3214 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.03E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.229 (BCF = 16.96)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.000284 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.322  hours
    Half-Life from Model Lake :      126.6  hours   (5.276 days)

 Removal In Wastewater Treatment:
    Total removal:              14.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.78  percent
    Total to Air:               11.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            4.64         1000       
   Water     25.1            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 328 hr




                    

Click to predict properties on the Chemicalize site






Advertisement