Basic information
- Standard SMILES
CC(C)(C)N1C(=O)C=C(c2ccc(CO)cc2)S1(=O)=O- InChIKey
SHOMJWWFFCRZKB-UHFFFAOYSA-N- Molecular formula
- C14H17NO4S
- Average molar mass
- 295.36 g/mol
- Monoisotopic mass
- 295.0878292
Names & identifiers
- Preferred name
- 2-Tert-butyl-5-(4-hydroxymethyl-phenyl)-1,1-dioxo-1,2-dihydro-1lambda6-isothiazol-3-one
- IUPAC
- 2-tert-butyl-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-1,2-thiazol-3-one
Names & synonyms
SCHEMBL5893016SHOMJWWFFCRZKB-UHFFFAOYSA-N2-tert-butyl-5-(4-hydroxymethyl-phenyl)-1,1-dioxo-1,2-dihydro-1lambda6-isothiazol-3-one
Database identifiers
- PubChem CID
- 58746547
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 516
Related reactions
3 records
Compound notes
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