2D

3D

Save

Zoom

S-Benzothiazol-2-yl-N-tert-butyl-thiohydroxylamine

ChemSpider ID: 6960
Molecular Formula: C₁₁H₁₄N₂S₂
Average mass: 238.372299 Da
Monoisotopic mass: 238.059845 Da
Systematic name

N-(1,3-Benzothiazol-2-ylsulfanyl)-2-methyl-2-propanamine
SMILES and InChIs

SMILES:

n1c2ccccc2sc1SNC(C)(C)C Copied

Std. InChI:

InChI=1S/C11H14N2S2/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10/h4-7,13H,1-3H3 Copied

Std. InChIKey:

IUJLOAKJZQBENM-UHFFFAOYSA-N Copied
Cite this record
CSID:6960, http://www.chemspider.com/Chemical-Structure.6960.html (accessed 05:48, May 24, 2013) Copied

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

N-t-Butyl-2-benzothiazolesulphenamide

2-Benzothiazolesulfenamide, N- (1,1-dimethylethyl)-

2-benzothiazolesulfenamide, N-(1,1-dimethylethyl)-

N-(1,3-Benzothiazol-2-ylsulfanyl)-2-methyl-2-propanamine [ACD/IUPAC Name]

N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine

N-(1,3-benzothiazol-2-ylthio)-2-methylpropan-2-amine

S-Benzothiazol-2-yl-N-tert-butyl-thiohydroxylamine

172451-95-5 [RN]

2-(TERT-BUTYLAMINOTHIO)BENZOTHIAZOLE

202-409-1 [EINECS]

More...

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

A2998/0126311 [DBID]

BAS 00532230 [DBID]

BRN 0158370 [DBID]

EU-0002407 [DBID]

HSDB 5288 [DBID]

NSC 84176 [DBID]

NSC84176 [DBID]

ZINC00105072 [DBID]

ChemSpider Searches

Properties

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Data supplied by datasources and users.

Experimental Physico-chemical Properties
- Experimental LogP:
  
  4.487 Vitas-M
Miscellaneous
- Safety:
  
  IRRITANT Alfa Aesar

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	4.052	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.05	ACD/LogD (pH 7.4):	4.05
ACD/BCF (pH 5.5):	706.71	ACD/BCF (pH 7.4):	706.76
ACD/KOC (pH 5.5):	3811.35	ACD/KOC (pH 7.4):	3811.61
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	78.46 Å²
Index of Refraction:	1.642	Molar Refractivity:	70.439 cm³
Molar Volume:	194.92 cm³	Polarizability:	27.924 10^-24cm³
Surface Tension:	53.0800018310547 dyne/cm	Density:	1.223 g/cm³
Flash Point:	161.921 °C	Enthalpy of Vaporization:	58.806 kJ/mol
Boiling Point:	344.125 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-006  (Modified Grain method)
    VP  (exp database):  4.59E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 4.7E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  177.7
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3235.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.412E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -7.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4501
   Biowin2 (Non-Linear Model)     :   0.1092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1047
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  0.000627 Pa (4.7E-006 mm Hg)
  Log Koa (Koawin est  ): 10.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00479 
       Octanol/air (Koa) model:  0.00258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.147 
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  0.171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6311 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.758E+004
      Log Koc:  4.245 

 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 = 1.273 (BCF = 18.75)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+006  hours   (4.447E+004 days)
    Half-Life from Model Lake : 1.164E+007  hours   (4.851E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00681         5.63         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.143           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.70
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.10
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.05
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

Want to comment
on this record?

S-Benzothiazol-2-yl-N-tert-butyl-thiohydroxylamine

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

CIFs

Chemical Vendors

Data Sources

Patents

Pharmacological Links

SimBioSys LASSO

Want to commenton this record?

S-Benzothiazol-2-yl-N-tert-butyl-thiohydroxylamine

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Want to comment
on this record?