Basic information
- Standard SMILES
CC(=O)N1CCSc2cccc(Cl)c2C1- InChIKey
BSCYHWYMSHHZLI-UHFFFAOYSA-N- Molecular formula
- C11H12ClNOS
- Average molar mass
- 241.74 g/mol
- Monoisotopic mass
- 241.0328129
Names & identifiers
- Preferred name
- 4-Acetyl-6-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine
- IUPAC
- 1-(6-chloro-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
Names & synonyms
SCHEMBL7554452BSCYHWYMSHHZLI-UHFFFAOYSA-N4-acetyl-6-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine
Database identifiers
- PubChem CID
- 9837680
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 45.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 249
Related reactions
4 records
Compound notes
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