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

Systemtic Name: 1-[(3-bromophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[(3-bromophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[(3-bromophenyl)-[4-(methylthio)phenyl]methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[(3-bromophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[(3-bromophenyl)-[4-(methylthio)phenyl]methyl]nipecotic acid Formula: C20H22BrNO2S MolecularWeight: 420.36318

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(C2=CC(=CC=C2)Br)N3CCCC(C3)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C(C2=CC(=CC=C2)Br)N3CCCC(C3)C(=O)O

InChI

InChI=1S/C20H22BrNO2S/c1-25-18-9-7-14(8-10-18)19(15-4-2-6-17(21)12-15)22-11-3-5-16(13-22)20(23)24/h2,4,6-10,12,16,19H,3,5,11,13H2,1H3,(H,23,24)