1-[(5-chloranyl-2-methoxy-phenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(5-chloranyl-2-methoxy-phenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(5-chloro-2-methoxy-phenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[(5-chloro-2-methoxyphenyl)-[4-(methylthio)phenyl]methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(5-chloro-2-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[(5-chloro-2-methoxy-phenyl)-[4-(methylthio)phenyl]methyl]isonipecotic acid Formula: C21H24ClNO3S MolecularWeight: 405.93816

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Cl)C(C2=CC=C(C=C2)SC)N3CCC(CC3)C(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)Cl)C(C2=CC=C(C=C2)SC)N3CCC(CC3)C(=O)O

InChI

InChI=1S/C21H24ClNO3S/c1-26-19-8-5-16(22)13-18(19)20(14-3-6-17(27-2)7-4-14)23-11-9-15(10-12-23)21(24)25/h3-8,13,15,20H,9-12H2,1-2H3,(H,24,25)