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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:15:18 UTC
Update Date2019-07-23 06:16:00 UTC
HMDB IDHMDB0034413
Secondary Accession Numbers
  • HMDB34413
Metabolite Identification
Common Name1,2-Benzisothiazol-3(2H)-one
Description1,2-Benzisothiazol-3(2H)-one, also known as benzisothiazolone or BIT, 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). 1,2-Benzisothiazol-3(2H)-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2-Benzisothiazol-3(2H)-one is a potentially toxic compound. 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). 1,2-Benzisothiazol-3(2H)-one is present in can-end cement. No indication of carcinogenicity to humans (not listed by IARC). 1,2-Benzisothiazol-3(2H)-one belongs to the family of Benzothiazoles.
Structure
Data?1563862560
Synonyms
ValueSource
1,2-Benzisothiazolin-3-oneChEBI
1,2-Benzisothiazoline-3-oneChEBI
2,3-Dihydro-3-oxo-1,2-benzisothiazoleChEBI
BenzisothiazoloneChEBI
BITChEBI
IPXChEBI
1,2-BenzisothiazolinoneHMDB
2-ThiobenzimideHMDB
Benzo[D]isothiazol-3-oneHMDB
C7H5NOSHMDB
ProxanHMDB
ProxelHMDB
Proxel PLHMDB
1,2-Benzisothiazol-3(2H)-oneChEBI
BenzisothiazolinoneMeSH
Chemical FormulaC7H5NOS
Average Molecular Weight151.186
Monoisotopic Molecular Weight151.009184477
IUPAC Name2,3-dihydro-1,2-benzothiazol-3-one
Traditional Name1,2-benzisothiazol-3(2H)-one
CAS Registry Number2634-33-5
SMILES
O=C1NSC2=CC=CC=C12
InChI Identifier
InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
InChI KeyDMSMPAJRVJJAGA-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
  • 1,2-benzothiazole
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point157 - 158 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.21 g/LALOGPS
logP1.24ALOGPS
logP1.36ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.48ChemAxon
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.51 m³·mol⁻¹ChemAxon
Polarizability14.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uk9-0900000000-799fb27212125a5e565fSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-4ce7bc58ca7985d16a0dSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-cf68b69f664cc039fa77Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-1a3ee451e89e5f7a4879Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-1a3ee451e89e5f7a4879Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-b9e429327980f3d1f124Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0900000000-231a7394b7b3a351b338Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-1319a99169a88be004acSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-9af9f9ca3bfe4807273dSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-d023beb163427c740439Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-419d6cbaec97bf97b59bSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-046d83d39d95ff31a8b0Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0pc0-0900000000-42be4bee2a0a151fc881Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-d36604729fc33e0d8326Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-e79f37cf909d15cfc5d5Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-3d0cc3e8235666b3b41eSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-10dc19174ddfd6940b5dSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-c9012f68e08cd52133b5Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0pc0-0900000000-49abb2d565c6ffcf0b95Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0900000000-d878d4935d1f41202438Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-ca356ca551ea2ad3af16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-8b0ad35f3c94863ab298Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-4900000000-0e2210feb01d2a1704f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-480fc6d52dc5f2a661a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-917ed2b355edc4b5f302Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1900000000-212607d708a188043416Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012808
KNApSAcK IDNot Available
Chemspider ID16567
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzisothiazolinone
METLIN IDNot Available
PubChem Compound17520
PDB IDNot Available
ChEBI ID167099
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .