Record Information
Version1.0
Creation date2010-04-08 22:09:30 UTC
Update date2019-11-26 03:04:39 UTC
Primary IDFDB011171
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(Methylthio)benzothiazole
Description2-(methylthio)benzothiazole, also known as mtbt, is a member of the class of compounds known as benzothiazoles. Benzothiazoles 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). 2-(methylthio)benzothiazole is practically insoluble (in water) and a moderately basic compound (based on its pKa). 2-(methylthio)benzothiazole can be found in guava, which makes 2-(methylthio)benzothiazole a potential biomarker for the consumption of this food product.
CAS Number615-22-5
Structure
Thumb
Synonyms
SynonymSource
2-(Methylmercapto)benzothiazoleChEBI
2-(Methylthio)benzothiazoleChEBI
2-MethylthiobenzothiazoleChEBI
MTBTChEBI
2-Methylsulphanyl-1,3-benzothiazoleGenerator
2-(Methylsulfanyl)-1,3-benzothiazolebiospider
2-(Methylthio)-1,3-benzothiazolebiospider
2-(Methylthio)benzothiozolebiospider
2-Methyl mercaptobenzothiazolebiospider
2-Methylmercaptobenzothiazolebiospider
Benzothiazole, 2-(methylthio)-biospider
Benzothiazole, mercapto-2-methyl-biospider
Benzothiazolethiol, 2-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP3.16ALOGPS
logP3.43ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)1.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.36 m³·mol⁻¹ChemAxon
Polarizability18.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H7NS2
IUPAC name2-(methylsulfanyl)-1,3-benzothiazole
InChI IdentifierInChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
InChI KeyUTBVIMLZIRIFFR-UHFFFAOYSA-N
Isomeric SMILESCSC1=NC2=CC=CC=C2S1
Average Molecular Weight181.278
Monoisotopic Molecular Weight181.001990609
Classification
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
  • Aryl thioether
  • Alkylarylthioether
  • Benzenoid
  • Azole
  • Thiazole
  • Heteroaromatic compound
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.00%; H 3.89%; N 7.73%; S 35.38%DFC
Melting PointMp 52°DFC
Boiling PointBp0.5 116°DFC
Experimental Water Solubility0.125 mg/mL at 24 oCBROWNLEE,BG et al. (1992)
Experimental logP3.15PLATFORD,RF (1983)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-0900000000-14c438eaa255b27fedf3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-f41c672e4c5a021b81f2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-8ffec2db8b405253086dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-0900000000-2f4825ea857a6064be1eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-187f1a530d3457bc3b44Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-2900000000-40654aa30147cacd9678Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-8d3225947dee6befbdd0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-8d3225947dee6befbdd0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xr-4900000000-0fa382992540ac21a222Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004l-5900000000-b340660dbe052bebca59Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-9500000000-c06502f379ea66e728ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0900000000-b702b7172885d57f90b9Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11989
Pubchem Substance IDNot Available
ChEBI ID1217
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDCLJ17-V:GCH92-L
EAFUS IDNot Available
Dr. Duke ID2-METHYL-THIO-BENZOTHIAZOLE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).