Record Information
Version1.0
Creation date2010-04-08 22:10:22 UTC
Update date2015-07-20 22:54:11 UTC
Primary IDFDB012808
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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). Based on a literature review a significant number of articles have been published on 1,2-Benzisothiazol-3(2H)-one.
CAS Number2634-33-5
Structure
Thumb
Synonyms
SynonymSource
1,2-Benzisothiazolin-3-oneChEBI
1,2-Benzisothiazoline-3-oneChEBI
2,3-Dihydro-3-oxo-1,2-benzisothiazoleChEBI
BenzisothiazoloneChEBI
BITChEBI
IPXChEBI
ProxelMeSH
BenzisothiazolinoneMeSH
1,2-BenzisothiazolinoneHMDB
2-ThiobenzimideHMDB
benzo[D]Isothiazol-3-oneHMDB
C7H5NOSHMDB
ProxanHMDB
Proxel PLHMDB
1,2-Benzisothiazol-3(2H)-oneChEBI
2,3-dihydro-3-oxo-1,2-BenzisothiazoleChEBI
Benzo[d]isothiazol-3-onebiospider
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
Chemical FormulaC7H5NOS
IUPAC name2,3-dihydro-1,2-benzothiazol-3-one
InChI IdentifierInChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
InChI KeyDMSMPAJRVJJAGA-UHFFFAOYSA-N
Isomeric SMILESO=C1NSC2=CC=CC=C12
Average Molecular Weight151.186
Monoisotopic Molecular Weight151.009184477
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
  • 1,2-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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 55.61%; H 3.33%; N 9.26%; O 10.58%; S 21.21%DFC
Melting PointMp 157-158°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
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-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,2-Benzisothiazol-3(2H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uk9-0900000000-799fb27212125a5e565fSpectrum
Predicted GC-MS1,2-Benzisothiazol-3(2H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,2-Benzisothiazol-3(2H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-4ce7bc58ca7985d16a0d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-cf68b69f664cc039fa772017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-1a3ee451e89e5f7a48792017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-1a3ee451e89e5f7a48792017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-b9e429327980f3d1f1242017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0900000000-231a7394b7b3a351b3382017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-1319a99169a88be004ac2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-9af9f9ca3bfe4807273d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-d023beb163427c7404392017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-419d6cbaec97bf97b59b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-046d83d39d95ff31a8b02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0pc0-0900000000-42be4bee2a0a151fc8812017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-d36604729fc33e0d83262017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-e79f37cf909d15cfc5d52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-3d0cc3e8235666b3b41e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-10dc19174ddfd6940b5d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-c9012f68e08cd52133b52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0pc0-0900000000-49abb2d565c6ffcf0b952017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0900000000-d878d4935d1f412024382017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-ca356ca551ea2ad3af162016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-8b0ad35f3c94863ab2982016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-4900000000-0e2210feb01d2a1704f92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-480fc6d52dc5f2a661a92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-917ed2b355edc4b5f3022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1900000000-212607d708a1880434162016-08-03View Spectrum
NMRNot Available
ChemSpider ID16567
ChEMBL IDCHEMBL297304
KEGG Compound IDNot Available
Pubchem Compound ID17520
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34413
CRC / DFC (Dictionary of Food Compounds) IDHLH51-U:HLH51-U
EAFUS IDNot Available
Dr. Duke IDNot Available
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