2(3H)-Benzothiazolethione (CHEM003813)

Record Information
Version1.0
Creation Date2014-09-11 05:19:30 UTC
Update Date2026-05-14 19:10:05 UTC
Accession NumberCHEM003813
Identification
Common Name2(3H)-Benzothiazolethione
ClassSmall Molecule
Description
2(3H)-Benzothiazolethione is found in fruits. 2(3H)-Benzothiazolethione is a constituent of cranberries. 2(3H)-Benzothiazolethione belongs to the family of Benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-member ring with four carbon atoms, one nitrogen atom and one sulfur atom).
Contaminant Sources
  • Clean Air Act Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2A
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Food Toxin
  • Household Toxin
  • Metabolite
  • Natural Compound
  • Organic Compound
  • Pesticide
  • Plant Toxin
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3-Benzothiazol-2-yl hydrosulfideChEBI
2-BenzothiazolethiolChEBI
2-MBTChEBI
2-MercaptobenzothiazoleChEBI
2-Sulfanyl-1,3-benzothiazoleChEBI
Benzothiazole-2-thiolChEBI
BenzothiazolethiolChEBI
Benzothiazolyl mercaptanChEBI
CaptaxChEBI
MBTChEBI
MercaptobenzothiazoleChEBI
1,3-Benzothiazol-2-yl hydrosulphideGenerator
2-Sulphanyl-1,3-benzothiazoleGenerator
1,3-Benzothiazole-2-thiolHMDB
155-04-4 (Zinc salt)HMDB
2(3H)-Benzothiazolethione, potassium saltHMDB
2-BenzothiazolethioneHMDB
2-BenzothiazolinethioneHMDB
2-Benzothiazolyl mercaptanHMDB
2-Mercapto-benzothiazoleHMDB
2-Mercaptobenzothiazole (2-MBT)HMDB
2-Mercaptobenzothiazole (in liquid mixtures)HMDB
2-MercaptobenzthiazoleHMDB
2-MercptobenzothiazoleHMDB
2-MerkaptobenzotiazolHMDB
2-MerkaptobenzthiazolHMDB
2-ThiobenzothiazoleHMDB
4162-43-0 (Copper(+2) salt)HMDB
7778-70-3 (Potassium salt)HMDB
Accel mHMDB
Accelerator mHMDB
Accelerator mercaptoHMDB
Benzothiazole-2-thioneHMDB
Captax, bismuth(+3) saltHMDB
Captax, cobalt(+2) saltHMDB
Captax, copper(+2) saltHMDB
Captax, lead(+2) saltHMDB
Captax, mercury (+2) saltHMDB
Captax, potassium saltHMDB
Captax, silver(+1) saltHMDB
Captax, sodium saltHMDB
Captax, zinc saltHMDB
DermacidHMDB
DrmacidHMDB
Ekagom gHMDB
KaptaksHMDB
KaptaxHMDB
MBT, CaptaxHMDB
MebetizolHMDB
MebetizoleHMDB
MebithizolHMDB
Mercapto-benzothiazoleHMDB
MercaptobenzothiazolHMDB
MercaptobenzthiazoleHMDB
MertaxHMDB
Nocceler mHMDB
Nuodeb 84HMDB
Nuodex 84HMDB
Pennac MBTHMDB
Pennac MBT powderHMDB
Perkacit MBTHMDB
Pneumax MBTHMDB
RokonHMDB
RotaxHMDB
Royal MBTHMDB
Soxinol mHMDB
SulfadeneHMDB
Thiot axHMDB
ThiotaxHMDB
Vulkacit mHMDB
Vulkacit m, vulkacit merkapto/cHMDB
Vulkacit mercaptoHMDB
Vulkacit mercapto/cHMDB
Chemical FormulaC7H5NS2
Average Molecular Mass167.251 g/mol
Monoisotopic Mass166.986 g/mol
CAS Registry Number149-30-4
IUPAC Name2,3-dihydro-1,3-benzothiazole-2-thione
Traditional Name2(3H)-benzothiazolethione
SMILESS=C1NC2=C(S1)C=CC=C2
InChI IdentifierInChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChI KeyYXIWHUQXZSMYRE-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).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point177 - 179 °C
Boiling PointNot Available
Solubility0.12 mg/mL at 24 °C
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.26ALOGPS
logP2.88ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)10.9ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.7 m³·mol⁻¹ChemAxon
Polarizability16.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDDB11496
HMDB IDHMDB0030524
FooDB IDFDB002396
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID608157
ChEBI ID34292
PubChem Compound ID21831736
Kegg Compound IDC14437
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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