2-(3-Methylbutyl)-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione
Basic information
- CAS
90012-35-4- Standard SMILES
CC(C)CCN1C(=O)c2ccccc2S1(=O)=O- InChIKey
ADOSFBLEKDHUKA-UHFFFAOYSA-N- Molecular formula
- C12H15NO3S
- Average molar mass
- 253.32 g/mol
- Monoisotopic mass
- 253.07726451
Names & identifiers
- Preferred name
- 2-(3-Methylbutyl)-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione
- IUPAC
- 2-(3-methylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one
Names & synonyms
90012-35-4SCHEMBL26212172DTXSID406545012-(3-Methylbutyl)-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione
Database identifiers
- CAS
90012-35-4- PubChem CID
- 40559079
- DTXSID
DTXSID40654501
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 396
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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