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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)C(C2=CC=C(C=C2)SC)N3CCCC(C3)C(=O)O)C

Isomeric SMILES

CC1=CC(=CC(=C1)C(C2=CC=C(C=C2)SC)N3CCCC(C3)C(=O)O)C

InChI

InChI=1S/C22H27NO2S/c1-15-11-16(2)13-19(12-15)21(17-6-8-20(26-3)9-7-17)23-10-4-5-18(14-23)22(24)25/h6-9,11-13,18,21H,4-5,10,14H2,1-3H3,(H,24,25)