4-[2-(4-methylphenyl)sulfanylphenyl]piperidine; propanedioic acid

Systemtic Name: 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine; propanedioic acid Openeye Name: malonic acid; 4-[2-(p-tolylsulfanyl)phenyl]piperidine CAS Name: 4-[2-[(4-methylphenyl)thio]phenyl]piperidine; propanedioic acid IUPAC Name: 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine; propanedioic acid Traditional Name: malonic acid; 4-[2-(p-tolylthio)phenyl]piperidine Formula: C21H25NO4S MolecularWeight: 387.4925

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=CC=CC=C2C3CCNCC3.C(C(=O)O)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)SC2=CC=CC=C2C3CCNCC3.C(C(=O)O)C(=O)O

InChI

InChI=1S/C18H21NS.C3H4O4/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15;4-2(5)1-3(6)7/h2-9,15,19H,10-13H2,1H3;1H2,(H,4,5)(H,6,7)