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

HCID 28186

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Basic information

CAS: 16994-52-8
Standard SMILES: C[NH+](C)CCOC(=S)c1ccccc1.[Cl-]
InChIKey: OZPQYXUAARBWEY-UHFFFAOYSA-N
Molecular formula: C11H16ClNOS
Average molar mass: 245.77 g/mol
Monoisotopic mass: 245.064113

Names & identifiers

Preferred name: Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride
IUPAC: 2-(benzenecarbonothioyloxy)ethyl-dimethylazanium chloride

Names & synonyms

Thiobenzoic acid O-2-(dimethylamino)ethyl ester hydrochlorideBENZOIC ACID, THIO-, O-2-(DIMETHYLAMINO)ETHYL ESTER, HYDROCHLORIDE16994-52-8RefChem:327964

Database identifiers

CAS: 16994-52-8
PubChem CID: 28186

Properties

Computed structural properties

Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 176

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