(E)-but-2-enedioic acid; 1-[1-(5-chloranyl-2-phenylsulfanyl-phenyl)ethyl]-4-methyl-piperazine

Systemtic Name: (E)-but-2-enedioic acid; 1-[1-(5-chloranyl-2-phenylsulfanyl-phenyl)ethyl]-4-methyl-piperazine Openeye Name: 1-[1-(5-chloro-2-phenylsulfanyl-phenyl)ethyl]-4-methyl-piperazine; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-[1-[5-chloro-2-(phenylthio)phenyl]ethyl]-4-methylpiperazine IUPAC Name: (E)-but-2-enedioic acid; 1-[1-(5-chloro-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine Traditional Name: 1-[1-[5-chloro-2-(phenylthio)phenyl]ethyl]-4-methyl-piperazine; fumaric acid Formula: C27H31ClN2O8S MolecularWeight: 579.06164

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=C(C=CC(=C1)Cl)SC2=CC=CC=C2)N3CCN(CC3)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(N1CCN(CC1)C)C2=C(C=CC(=C2)Cl)SC3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C19H23ClN2S.2C4H4O4/c1-15(22-12-10-21(2)11-13-22)18-14-16(20)8-9-19(18)23-17-6-4-3-5-7-17;2*5-3(6)1-2-4(7)8/h3-9,14-15H,10-13H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+