Benzoic acid, p-ethoxythio-, O-2-(dimethylamino)ethyl ester, hydrochloride

HCID 28066

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Basic information

CAS: 16780-24-8
Standard SMILES: CCOc1ccc(C(=S)OCC[NH+](C)C)cc1.[Cl-]
InChIKey: WPLKYOAWGXJWAW-UHFFFAOYSA-N
Molecular formula: C13H20ClNO2S
Average molar mass: 289.82 g/mol
Monoisotopic mass: 289.0903277

Names & identifiers

Preferred name: Benzoic acid, p-ethoxythio-, O-2-(dimethylamino)ethyl ester, hydrochloride
IUPAC: 2-(4-ethoxybenzenecarbothioyl)oxyethyl-dimethylazanium chloride

Names & synonyms

p-Ethoxythiobenzoic acid O-2-(dimethylamino)ethyl ester hydrochlorideBENZOIC ACID, p-ETHOXYTHIO-, O-2-(DIMETHYLAMINO)ETHYL ESTER, HYDROCHLORIDE16780-24-8RefChem:327938

Database identifiers

CAS: 16780-24-8
PubChem CID: 28066

Properties

Computed structural properties

Topological polar surface area: 55 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 18
Formal charge: 0
Complexity: 225

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