Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl ester

HCID 49045

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Basic information

CAS: 67032-52-4
Standard SMILES: CCCCSc1ccccc1C(=O)OCCCN(CC)CC
InChIKey: VYQIIEXKJBPURE-UHFFFAOYSA-N
Molecular formula: C18H29NO2S
Average molar mass: 323.5 g/mol
Monoisotopic mass: 323.19190034

Names & identifiers

Preferred name: Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl ester
IUPAC: 3-(diethylamino)propyl 2-butylsulfanylbenzoate
English name: 3-(Diethylamino)propyl=o-(butylthio)benzoate
Molecular formula: C18H29NO2S
Molecular weight: 323.49336

Names & synonyms

BRN 3334020BENZOIC ACID, o-(BUTYLTHIO)-, 3-(DIETHYLAMINO)PROPYL ESTERgamma-Diethylaminopropyl o-butylthiobenzoateo-(Butylthio)benzoic acid 3-(diethylamino)propyl ester67032-52-4DTXSID802173163-10-00-00231 (Beilstein Handbook Reference)RefChem:327763DTXCID801398073-(diethylamino)propyl 2-(butylsulfanyl)benzoate3-(Diethylamino)propyl=o-(butylthio)benzoate

Database identifiers

CAS: 67032-52-4
PubChem CID: 49045
DTXSID: DTXSID80217316
Nikkaji: J73.909J

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 54.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 12
Heavy atoms: 22
Formal charge: 0
Complexity: 295

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