Benzoic acid, m-(methylthio)-, 2-(diethylamino)ethyl ester

HCID 48964

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Basic information

CAS: 67031-95-2
Standard SMILES: CCN(CC)CCOC(=O)c1cccc(SC)c1
InChIKey: ASNIXICSPYDHKP-UHFFFAOYSA-N
Molecular formula: C14H21NO2S
Average molar mass: 267.39 g/mol
Monoisotopic mass: 267.12930009

Names & identifiers

Preferred name: Benzoic acid, m-(methylthio)-, 2-(diethylamino)ethyl ester
IUPAC: 2-(diethylamino)ethyl 3-methylsulfanylbenzoate
English name: 2-(Diethylamino)ethyl=m-(methylthio)benzoate
Molecular formula: C14H21NO2S
Molecular weight: 267.39

Names & synonyms

m-(Methylthio)benzoic acid 2-(diethylamino)ethyl ester67031-95-2beta-Diethylaminoethyl m-methylthiobenzoateBENZOIC ACID, m-(METHYLTHIO)-, 2-(DIETHYLAMINO)ETHYL ESTERDTXSID90217307RefChem:327730DTXCID501397982-(diethylamino)ethyl 3-(methylsulfanyl)benzoate2-(Diethylamino)ethyl=m-(methylthio)benzoateBenzoic acid, 3-(methylthio)-, 2-(diethylamino)ethyl ester

Database identifiers

CAS: 67031-95-2
PubChem CID: 48964
DTXSID: DTXSID90217307
Nikkaji: J83.469F

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 54.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 18
Formal charge: 0
Complexity: 244

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