2-(methylthio)benzothiazole (CHEM021583)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 03:41:04 UTC
Update Date2016-10-28 10:04:24 UTC
Accession NumberCHEM021583
Identification
Common Name2-(methylthio)benzothiazole
ClassSmall Molecule
DescriptionAn organic sulfide that is the methyl thioether of 1,3-benzothiazole-2-thiol.
Contaminant Sources
  • FooDB Chemicals
  • STOFF IDENT Compounds
  • Suspected Compounds – Schymanski Project
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(Methylmercapto)benzothiazoleChEBI
2-(Methylthio)benzothiazoleChEBI
2-MethylthiobenzothiazoleChEBI
MTBTChEBI
2-Methylsulphanyl-1,3-benzothiazoleGenerator
Chemical FormulaC8H7NS2
Average Molecular Mass181.278 g/mol
Monoisotopic Mass181.002 g/mol
CAS Registry Number615-22-5
IUPAC Name2-(methylsulfanyl)-1,3-benzothiazole
Traditional Name2-(methylthio)benzothiazole
SMILESCSC1=NC2=CC=CC=C2S1
InChI IdentifierInChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
InChI KeyUTBVIMLZIRIFFR-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
  • 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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-0900000000-14c438eaa255b27fedf3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-f41c672e4c5a021b81f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-8ffec2db8b405253086dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-0900000000-2f4825ea857a6064be1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-187f1a530d3457bc3b44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-2900000000-40654aa30147cacd9678Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-8d3225947dee6befbdd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-8d3225947dee6befbdd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xr-4900000000-0fa382992540ac21a222Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004l-5900000000-b340660dbe052bebca59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-9500000000-c06502f379ea66e728ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0900000000-b702b7172885d57f90b9Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
StatusValueUnitSample LocationReference
DrugBank IDNot Available
HMDB IDHMDB0303335
FooDB IDFDB011171
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID11494
ChEBI ID1217
PubChem Compound ID11989
Kegg Compound IDC10910
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10960915
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11778869
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=15497849
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=15595654
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=15750776
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=15952387
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=18409609
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=18568896
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=20692014
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=21590714
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=22286078
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=3381542