Showing Compound 1,2-Benzisothiazol-3(2H)-one (FDB012808)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:22 UTC

Update date

2015-07-20 22:54:11 UTC

Primary ID

FDB012808

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,2-Benzisothiazol-3(2H)-one

Description

1,2-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 Number

2634-33-5

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1,2-Benzisothiazol-3(2H)-one	ChEBI
1,2-Benzisothiazolin-3-one	ChEBI
1,2-Benzisothiazoline-3-one	ChEBI
1,2-Benzisothiazolinone	HMDB
2,3-Dihydro-3-oxo-1,2-benzisothiazole	ChEBI
2,3-dihydro-3-oxo-1,2-Benzisothiazole	ChEBI
2-Thiobenzimide	HMDB
Benzisothiazolinone	MeSH
Benzisothiazolone	ChEBI
benzo[D]Isothiazol-3-one	HMDB

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	3.21 g/L	ALOGPS
logP	1.24	ALOGPS
logP	1.36	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-8.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	39.51 m³·mol⁻¹	ChemAxon
Polarizability	14.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H5NOS

IUPAC name

2,3-dihydro-1,2-benzothiazol-3-one

InChI Identifier

InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)

InChI Key

DMSMPAJRVJJAGA-UHFFFAOYSA-N

Isomeric SMILES

O=C1NSC2=CC=CC=C12

Average Molecular Weight

151.186

Monoisotopic Molecular Weight

151.009184477

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).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterobicyclic compound (CHEBI:167099 )
organonitrogen heterocyclic compound (CHEBI:167099 )

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 55.61%; H 3.33%; N 9.26%; O 10.58%; S 21.21%	DFC
Melting Point	Mp 157-158°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1,2-Benzisothiazol-3(2H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0uk9-0900000000-799fb27212125a5e565f	Spectrum
Predicted GC-MS	1,2-Benzisothiazol-3(2H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,2-Benzisothiazol-3(2H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0udi-0900000000-4ce7bc58ca7985d16a0d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0udi-0900000000-cf68b69f664cc039fa77	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0udi-0900000000-1a3ee451e89e5f7a4879	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0udi-0900000000-1a3ee451e89e5f7a4879	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0udi-0900000000-b9e429327980f3d1f124	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4i-0900000000-231a7394b7b3a351b338	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0900000000-1319a99169a88be004ac	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0900000000-9af9f9ca3bfe4807273d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0900000000-d023beb163427c740439	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0900000000-419d6cbaec97bf97b59b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0900000000-046d83d39d95ff31a8b0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0pc0-0900000000-42be4bee2a0a151fc881	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0900000000-d36604729fc33e0d8326	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0900000000-e79f37cf909d15cfc5d5	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0900000000-3d0cc3e8235666b3b41e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0900000000-10dc19174ddfd6940b5d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0900000000-c9012f68e08cd52133b5	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0pc0-0900000000-49abb2d565c6ffcf0b95	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4i-0900000000-d878d4935d1f41202438	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-ca356ca551ea2ad3af16	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-8b0ad35f3c94863ab298	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-4900000000-0e2210feb01d2a1704f9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-480fc6d52dc5f2a661a9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2900000000-917ed2b355edc4b5f302	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1900000000-212607d708a188043416	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

16567

ChEMBL ID

CHEMBL297304

KEGG Compound ID

Not Available

Pubchem Compound ID

17520

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34413

CRC / DFC (Dictionary of Food Compounds) ID

HLH51-U:HLH51-U

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 1,2-Benzisothiazol-3(2H)-one (FDB012808)

Structure for FDB012808 (1,2-Benzisothiazol-3(2H)-one)