(E)-but-2-enedioic acid; 4-[(3-chlorophenyl)methylsulfanyl]-1-methyl-piperidine

Systemtic Name: (E)-but-2-enedioic acid; 4-[(3-chlorophenyl)methylsulfanyl]-1-methyl-piperidine Openeye Name: 4-[(3-chlorophenyl)methylsulfanyl]-1-methyl-piperidine; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-[(3-chlorophenyl)methylthio]-1-methylpiperidine IUPAC Name: (E)-but-2-enedioic acid; 4-[(3-chlorophenyl)methylsulfanyl]-1-methylpiperidine Traditional Name: 4-[(3-chlorobenzyl)thio]-1-methyl-piperidine; fumaric acid Formula: C17H22ClNO4S MolecularWeight: 371.87888

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCC(CC1)SCC2=CC(=CC=C2)Cl.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CCC(CC1)SCC2=CC(=CC=C2)Cl.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C13H18ClNS.C4H4O4/c1-15-7-5-13(6-8-15)16-10-11-3-2-4-12(14)9-11;5-3(6)1-2-4(7)8/h2-4,9,13H,5-8,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+