1-[(2-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[(2-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[(4-methylsulfanylphenyl)-(o-tolyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[(2-methylphenyl)-[4-(methylthio)phenyl]methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[(2-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[[4-(methylthio)phenyl]-(o-tolyl)methyl]nipecotic acid Formula: C21H25NO2S MolecularWeight: 355.4937

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(C2=CC=C(C=C2)SC)N3CCCC(C3)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1C(C2=CC=C(C=C2)SC)N3CCCC(C3)C(=O)O

InChI

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