BENZOIC ACID, m-(METHYLTHIO)-, 3-(DIETHYLAMINO)PROPYL ESTER

HCID 48965

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Basic information

CAS: 67031-96-3
Standard SMILES: CCN(CC)CCCOC(=O)c1cccc(SC)c1
InChIKey: OBXRRRNYLLMSNP-UHFFFAOYSA-N
Molecular formula: C15H23NO2S
Average molar mass: 281.4 g/mol
Monoisotopic mass: 281.14495015

Names & identifiers

Preferred name: BENZOIC ACID, m-(METHYLTHIO)-, 3-(DIETHYLAMINO)PROPYL ESTER
IUPAC: 3-(diethylamino)propyl 3-methylsulfanylbenzoate
English name: 3-(Diethylamino)propyl=m-(methylthio)benzoate
Molecular formula: C15H23NO2S
Molecular weight: 281.41

Names & synonyms

BENZOIC ACID, m-(METHYLTHIO)-, 3-(DIETHYLAMINO)PROPYL ESTER67031-96-3BRN 3315164m-(Methylthio)benzoic acid 3-(diethylamino)propyl estergamma-Diethylaminopropyl m-methylthiobenzoate3-(diethylamino)propyl 3-(methylsulfanyl)benzoateDTXSID502173083-(Diethylamino)propyl=m-(methylthio)benzoateBenzoic acid, 3-(methylthio)-, 3-(diethylamino)propyl ester

Database identifiers

CAS: 67031-96-3
PubChem CID: 48965
DTXSID: DTXSID50217308
Nikkaji: J83.470J

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 54.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 9
Heavy atoms: 19
Formal charge: 0
Complexity: 257

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