Record Information
Version1.0
Creation date2010-04-08 22:09:24 UTC
Update date2019-11-27 17:17:26 UTC
Primary IDFDB010990
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylbenzothiazole
Description2-Methylbenzothiazole, also known as spirotrypan, 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). 2-Methylbenzothiazole is a moderately basic compound (based on its pKa). 2-Methylbenzothiazole has been detected, but not quantified in, tea. This could make 2-methylbenzothiazole a potential biomarker for the consumption of these foods.
CAS Number120-75-2
Structure
Thumb
Synonyms
SynonymSource
2-MethybenzothiazoleHMDB
2-Methyl-1,3-benzothiazoleHMDB
2-Methyl-benzothiazoleHMDB
SpirotrypanHMDB
Benzothiazole, 2-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.52 g/LALOGPS
logP2.95ALOGPS
logP2.24ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)2.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.57 m³·mol⁻¹ChemAxon
Polarizability15.91 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H7NS
IUPAC name2-methyl-1,3-benzothiazole
InChI IdentifierInChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
InChI KeyDXYYSGDWQCSKKO-UHFFFAOYSA-N
Isomeric SMILESCC1=NC2=CC=CC=C2S1
Average Molecular Weight149.213
Monoisotopic Molecular Weight149.029919919
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
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 64.40%; H 4.73%; N 9.39%; S 21.49%DFC
Melting PointMp 14°DFC
Boiling PointBp15 150-151°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa 8.63 (MeCN)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-1900000000-95997ad1e80c282fac32View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-1900000000-95997ad1e80c282fac32View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-1900000000-2b420e18eaba11814b30View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-2c7e990f827e3374824fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0zfr-0900000000-0642f1f823df4355f0c4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0zfr-0900000000-f8125e83cdc1af8ae5baView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0900000000-95a41d5625102326fbf8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0udi-0900000000-15bfcf23c1f91eadcdcfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-bcec9a5834867bdc32eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-dc0518ed4b6c40e6628fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-706b40d40a8fd33e2d89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-46a56bca7487765c7b7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-9909529715c4b9a89cb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2900000000-973379950f28adecf1adView in MoNA
ChemSpider ID8138
ChEMBL IDCHEMBL2393325
KEGG Compound IDNot Available
Pubchem Compound ID8446
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33001
CRC / DFC (Dictionary of Food Compounds) IDFXS95-X:FXS95-X
EAFUS IDNot Available
Dr. Duke ID2-METHYL-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).