1H-1lambda~6~,2-Benzothiazole-1,1-dione

HCID 13086207

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5669-05-6
Standard SMILES: O=S1(=O)N=Cc2ccccc21
InChIKey: BTNAZHHYONIOIV-UHFFFAOYSA-N
Molecular formula: C7H5NO2S
Average molar mass: 167.19 g/mol
Monoisotopic mass: 167.0040994

Names & identifiers

Preferred name: 1H-1lambda~6~,2-Benzothiazole-1,1-dione
IUPAC: 1,2-benzothiazole 1,1-dioxide
English name: Benzo[d]isothiazole 1,1-dioxide
Molecular formula: C7H5NO2S
Molecular weight: 167.1851

Names & synonyms

5669-05-6DTXSID405177031H-1lambda~6~,2-Benzothiazole-1,1-dioneRefChem:237248DTXCID40468509benzo[d]isothiazole 1,1-dioxide1,2-Benzisothiazole, 1,1-dioxideBenzisosulfonazoleLBD5ECD4SDDotinurad Impurity 104benzisothiazole-1,1-dioxideBenzisothiazole 1,1-dioxide

Show more names

SCHEMBL88858benzo[d]isothiazole-1,1-dionebenzo[d]isothiazole1,1-dioxideSCHEMBL1268706SCHEMBL18983046SCHEMBL29398807benz[d]-isothiazole-1,1-dioxideBTNAZHHYONIOIV-UHFFFAOYSA-N

Database identifiers

CAS: 5669-05-6
PubChem CID: 13086207
DTXSID: DTXSID40517703
UNII: LBD5ECD4SD

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 54.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 275

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338