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Record Information
Version1.0
Creation Date2014-09-11 05:19:30 UTC
Update Date2016-11-09 01:09:13 UTC
Accession NumberCHEM003813
Identification
Common Name2(3H)-Benzothiazolethione
ClassSmall Molecule
Description2(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
  • Plant Toxin
Chemical Structure
Thumb
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-3.1ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-014i-1900000000-4d37a61d9cd8301a62d4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-014i-0900000000-d4138dd53c1e889f7472View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-014i-0900000000-5ee2ab0aad359223be6bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-014i-0900000000-902e833dd3cfb0b485b8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0159-1900000000-fdf61c661e3992d0da85View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-05o0-3900000000-21acddd80ea821c4bf14View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0a59-8900000000-6da3258b33992f29c78cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0a4i-9100000000-5be3cc8a800a6a145d24View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0a4i-9000000000-dbb81dad2d0342550c70View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0a4i-9000000000-2e115fed4acdabfa3234View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-014i-0900000000-671d8a90e7541628f6efView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-014i-0900000000-2dfe8d8f0467dabe84e8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0900000000-e8e5e62a5f0c06e02305View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0900000000-3ea865dce717e700b675View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0900000000-12367cc6bfe2d78f6b89View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0900000000-9fafd8a0ed7180655284View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-00kr-1900000000-70d04c4c5fa82c738125View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-000i-2900000000-58ddee392d1b19076ce0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-05n0-9800000000-f9f390220b974d6fe5ddView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-066r-9300000000-8b24e85baac451e5db6fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-9100000000-4268e63a4a1bba08f6faView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0900000000-0da4c6bc714349ee773bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0900000000-42b0ed6dc0ada5589e92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-f0796ea4a78109f4545aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-672bbede5a3d7a91535cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-f00b14e4ed021b9e3ca2View in MoNA
MSMass Spectrum (Electron Ionization)splash10-014i-6900000000-10352654a25e614d7e3dView in MoNA
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
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 ID13802256
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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