N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one
Basic information
- CAS
7035-94-1- Standard SMILES
O=c1c2ccccc2sn1CO- InChIKey
CUNHGCGTIAEQRA-UHFFFAOYSA-N- Molecular formula
- C8H7NO2S
- Average molar mass
- 181.21 g/mol
- Monoisotopic mass
- 181.01974964
Names & identifiers
- Preferred name
- N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one
- IUPAC
- 2-(hydroxymethyl)-1,2-benzothiazol-3-one
Names & synonyms
N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one7035-94-12-(Hydroxymethyl)-1,2-benzothiazol-3(2H)-one2-(hydroxymethyl)-1,2-benzothiazol-3-oneCHEMBL299116SCHEMBL2963555DTXSID10220631
Database identifiers
- CAS
7035-94-1- PubChem CID
- 457526
- DTXSID
DTXSID10220631- ChEMBL
CHEMBL299116- Nikkaji
- J2.718.171F
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 65.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 197
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Compound notes
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