1-[(5-chloranyl-2-methoxy-phenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[(5-chloranyl-2-methoxy-phenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[(5-chloro-2-methoxy-phenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[(5-chloro-2-methoxyphenyl)-[4-(methylthio)phenyl]methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[(5-chloro-2-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[(5-chloro-2-methoxy-phenyl)-[4-(methylthio)phenyl]methyl]nipecotic acid Formula: C21H24ClNO3S MolecularWeight: 405.93816

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Cl)C(C2=CC=C(C=C2)SC)N3CCCC(C3)C(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)Cl)C(C2=CC=C(C=C2)SC)N3CCCC(C3)C(=O)O

InChI

InChI=1S/C21H24ClNO3S/c1-26-19-10-7-16(22)12-18(19)20(14-5-8-17(27-2)9-6-14)23-11-3-4-15(13-23)21(24)25/h5-10,12,15,20H,3-4,11,13H2,1-2H3,(H,24,25)