Butan-2-yl (1,1-dioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-3-yl)acetate
Basic information
- CAS
21416-91-1- Standard SMILES
CCC(C)OC(=O)CC1NS(=O)(=O)c2ccccc21- InChIKey
YWEPXDSSVKWUKX-UHFFFAOYSA-N- Molecular formula
- C13H17NO4S
- Average molar mass
- 283.35 g/mol
- Monoisotopic mass
- 283.0878292
Names & identifiers
- Preferred name
- Butan-2-yl (1,1-dioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-3-yl)acetate
- IUPAC
- butan-2-yl 2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)acetate
Names & synonyms
21416-91-1DTXSID20943980Butan-2-yl (1,1-dioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-3-yl)acetateRefChem:1080232DTXCID801372337BRN 10100191,2-Benzisothiazoline-3-acetic acid, sec-butyl ester, 1,1-dioxide
Database identifiers
- CAS
21416-91-1- PubChem CID
- 210606
- DTXSID
DTXSID20943980
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 428
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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