ContaminantDB: 2-(2-Benzothiazolylthio)ethanol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:37:32 UTC

Update Date

2016-11-09 01:23:02 UTC

Accession Number

CHEM044051

Identification

Common Name

2-(2-Benzothiazolylthio)ethanol

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-(2-Hydroxyethylmercapto)benzothiazole	MeSH
2-(1,3-Benzothiazol-2-ylsulphanyl)ethan-1-ol	Generator

Chemical Formula

C₉H₉NOS₂

Average Molecular Mass

211.300 g/mol

Monoisotopic Mass

211.013 g/mol

CAS Registry Number

4665-63-8

IUPAC Name

2-(1,3-benzothiazol-2-ylsulfanyl)ethan-1-ol

Traditional Name

2-(1,3-benzothiazol-2-ylsulfanyl)ethanol

SMILES

OCCSC1=NC2=CC=CC=C2S1

InChI Identifier

InChI=1S/C9H9NOS2/c11-5-6-12-9-10-7-3-1-2-4-8(7)13-9/h1-4,11H,5-6H2

InChI Key

PYNOHHMFQYUSDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

1,3-benzothiazole
Aryl thioether
Alkylarylthioether
Benzenoid
Azole
Thiazole
Heteroaromatic compound
Thioether
Azacycle
Sulfenyl compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	2.62	ALOGPS
logP	2.48	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	15.4	ChemAxon
pKa (Strongest Basic)	1.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	33.12 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.86 m³·mol⁻¹	ChemAxon
Polarizability	22.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-9480000000-1b619f669de9dc58e1a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01td-9330000000-82942ab7532bea46559b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xr-9800000000-892421512c8c831e5325	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02t9-0940000000-413c3b3405a53348e849	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-0900000000-9b09530ffb21cc45a04c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-7900000000-db303cc0bb2f7e5b0daa	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

20790

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-(2-Benzothiazolylthio)ethanol (CHEM044051)

Structure for CHEM044051: 2-(2-Benzothiazolylthio)ethanol