1-[(3-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[(3-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[(4-methylsulfanylphenyl)-(m-tolyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[(3-methylphenyl)-[4-(methylthio)phenyl]methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[(3-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[[4-(methylthio)phenyl]-(m-tolyl)methyl]nipecotic acid Formula: C21H25NO2S MolecularWeight: 355.4937

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25NO2S/c1-15-5-3-6-17(13-15)20(16-8-10-19(25-2)11-9-16)22-12-4-7-18(14-22)21(23)24/h3,5-6,8-11,13,18,20H,4,7,12,14H2,1-2H3,(H,23,24)