1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(piperidinomethyl)-, hydrochloride

HCID 30707

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Basic information

CAS: 21609-71-2
Standard SMILES: O=C1c2ccccc2SCCC1C[NH+]1CCCCC1.[Cl-]
InChIKey: PWNQUMRGYLJING-UHFFFAOYSA-N
Molecular formula: C16H22ClNOS
Average molar mass: 311.9 g/mol
Monoisotopic mass: 311.1110632

Names & identifiers

Preferred name: 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(piperidinomethyl)-, hydrochloride
IUPAC: 4-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-2H-1-benzothiepin-5-one chloride

Names & synonyms

3,4-Dihydro-4-(piperidinomethyl)-1-benzothiepin-5(2H)-one hydrochloride21609-71-24-(Piperidinomethyl)-2,3,4,5-tetrahydro-1-benzothiepin-5-one hydrochloride1-BENZOTHIEPIN-5(2H)-ONE, 3,4-DIHYDRO-4-(PIPERIDINOMETHYL)-, HYDROCHLORIDERefChem:227817

Database identifiers

CAS: 21609-71-2
PubChem CID: 30707

Properties

Computed structural properties

Topological polar surface area: 46.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 314

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