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Record Information
Version1.0
Creation Date2014-09-11 05:19:42 UTC
Update Date2016-11-09 01:09:13 UTC
Accession NumberCHEM003817
Identification
Common Name1,2-Benzisothiazol-3(2H)-one
ClassSmall Molecule
DescriptionIndustrial biocide. 1,2-Benzisothiazol-3(2H)-one is present in can-end cements 1,2-Benzisothiazol-3(2H)-one belongs to the family of Benzothiazoles. 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).
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ester
  • Food Toxin
  • Household Toxin
  • Industrial/Workplace Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
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 Mass151.186 g/mol
Monoisotopic Mass151.009 g/mol
CAS Registry Number2634-33-5
IUPAC Name2,3-dihydro-1,2-benzothiazol-3-one
Traditional Name1,2-benzisothiazol-3(2H)-one
SMILESO=C1NSC2=CC=CC=C12
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
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
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point157 - 158 °C
Boiling PointNot Available
SolubilityNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0uk9-0900000000-799fb27212125a5e565fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-4ce7bc58ca7985d16a0dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-cf68b69f664cc039fa77View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-1a3ee451e89e5f7a4879View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-1a3ee451e89e5f7a4879View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-b9e429327980f3d1f124View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0900000000-231a7394b7b3a351b338View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-1319a99169a88be004acView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-9af9f9ca3bfe4807273dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-d023beb163427c740439View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-419d6cbaec97bf97b59bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-046d83d39d95ff31a8b0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0pc0-0900000000-42be4bee2a0a151fc881View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-d36604729fc33e0d8326View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-e79f37cf909d15cfc5d5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-3d0cc3e8235666b3b41eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-10dc19174ddfd6940b5dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-c9012f68e08cd52133b5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0pc0-0900000000-49abb2d565c6ffcf0b95View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0900000000-d878d4935d1f41202438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-ca356ca551ea2ad3af16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-8b0ad35f3c94863ab298View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-4900000000-0e2210feb01d2a1704f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-480fc6d52dc5f2a661a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-917ed2b355edc4b5f302View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1900000000-212607d708a188043416View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0034413
FooDB IDFDB012808
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBenzisothiazolinone
Chemspider ID16567
ChEBI ID167099
PubChem Compound ID17520
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10201825
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=10604041
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17988285
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21903403
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23429043
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=6446435
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=8833462
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=9046655
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=9231500
10. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.