4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)benzoate

Systemtic Name: 4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)benzoate Openeye Name: 4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)benzoate CAS Name: 4-[2-(1-pyrrolidin-1-iumyl)ethylthio]benzoate IUPAC Name: 4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)benzoate Traditional Name: 4-(2-pyrrolidin-1-ium-1-ylethylthio)benzoate Formula: C13H17NO2S MolecularWeight: 251.34458

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CCSC2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

C1CC[NH+](C1)CCSC2=CC=C(C=C2)C(=O)[O-]

InChI

InChI=1S/C13H17NO2S/c15-13(16)11-3-5-12(6-4-11)17-10-9-14-7-1-2-8-14/h3-6H,1-2,7-10H2,(H,15,16)