InChI=1/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

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Search term: ZPHGMBGIFODUMF-UHFFFAOYAK
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Inherent Properties, Identifiers and References

ChemSpider ID:	62674
Empirical Formula:	C₅H₆OS
Molecular Weight:	114.1655
Nominal Mass:	114 Da
Average Mass:	114.1655 Da
Monoisotopic Mass:	114.013935 Da

Systematic Name:

2-thienylmethanol

SMILES:

OCc1sccc1

InChI:

InChI=1/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

InChIKey:

ZPHGMBGIFODUMF-UHFFFAOYAK

Std. InChI:

InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

Std. InChIKey:

ZPHGMBGIFODUMF-UHFFFAOYSA-N

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Supplemental Information

User Data

experimental physchem properties

Melting Point: 0

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 206-207

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: >110(230F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.206

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.5650

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

211-264-3 [EINECS/ELINCS]

2-Thenyl alcohol

2-Thienyl carbinol

2-Thienylmethanol

2-thiophenemethanol

T5SJ B1Q [WLN]

Thenyl alcohol

thiophen-2-ylmethanol

(Thien-2-yl)methanol

2-(Hydroxymethyl)thiophene

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	0.71	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.71	ACD/LogD (pH 7.4):	0.71
ACD/BCF (pH 5.5):	2.05	ACD/BCF (pH 7.4):	2.05
ACD/KOC (pH 5.5):	58.16	ACD/KOC (pH 7.4):	58.16
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	37.47 Å²
Index of Refraction:	1.585	Molar Refractivity:	31.08 cm³
Molar Volume:	92.7 cm³	Polarizability:	12.32 10^-24cm³
Surface Tension:	47.9 dyne/cm	Density:	1.231 g/cm³
Flash Point:	76.7 °C	Enthalpy of Vaporization:	46.86 kJ/mol
Boiling Point:	207 °C at 760 mmHg	Vapour Pressure:	0.139 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.90
    Log Kow (Exper. database match) =  0.87
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0425  (Modified Grain method)
    BP  (exp database):  207 deg C
    Subcooled liquid VP: 0.0436 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.903e+004
       log Kow used: 0.87 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.355E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (exp database)
  Log Kaw used:  -5.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8519
   Biowin2 (Non-Linear Model)     :   0.9245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1069  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8125  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5026
   Biowin6 (MITI Non-Linear Model):   0.6154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6752
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.81 Pa (0.0436 mm Hg)
  Log Koa (Koawin est  ): 6.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16E-007 
       Octanol/air (Koa) model:  3.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.86E-005 
       Mackay model           :  4.13E-005 
       Octanol/air (Koa) model:  3.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0896 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.492
      Log Koc:  0.929 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (expkow database)

 Volatilization from Water:
    Henry LC:  1.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5302  hours   (220.9 days)
    Half-Life from Model Lake : 5.793E+004  hours   (2414 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.83            9.48         1000       
   Water     41.9            360          1000       
   Soil      57.2            720          1000       
   Sediment  0.0821          3.24e+003    0          
     Persistence Time: 405 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 0, 3, 2, 1, 5, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.34
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.09
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.08
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Thrombin	1ba8	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00

Feedback

Date	Severity	Status	Feedback
14/01/2009 02:07:26	Normal	Fixed	There were CASRN and EINECS data for this compound and I APPROVED them along with some names, name alterations etc. When the screen re-appeared, the CASRN and EINECS had disappeared !!. I have re-entered them, but it is that black hole again !!! Basil Verdict: We have done some development work to attempt to resolve the observed issues. Please let me know if you see the issues again. Thanks