1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[(3,5-dimethylphenyl)-[4-(methylthio)phenyl]methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[(3,5-dimethylphenyl)-[4-(methylthio)phenyl]methyl]isonipecotic acid Formula: C22H27NO2S MolecularWeight: 369.52028

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)C(C2=CC=C(C=C2)SC)N3CCC(CC3)C(=O)O)C

Isomeric SMILES

CC1=CC(=CC(=C1)C(C2=CC=C(C=C2)SC)N3CCC(CC3)C(=O)O)C

InChI

InChI=1S/C22H27NO2S/c1-15-12-16(2)14-19(13-15)21(17-4-6-20(26-3)7-5-17)23-10-8-18(9-11-23)22(24)25/h4-7,12-14,18,21H,8-11H2,1-3H3,(H,24,25)