(E)-but-2-enedioic acid; 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

Systemtic Name: (E)-but-2-enedioic acid; 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine Openeye Name: 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-[2-[(2,4-dimethylphenyl)thio]phenyl]piperazine IUPAC Name: (E)-but-2-enedioic acid; 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine Traditional Name: 1-[2-[(2,4-dimethylphenyl)thio]phenyl]piperazine; fumaric acid Formula: C22H26N2O4S MolecularWeight: 414.51784

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H22N2S.C4H4O4/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;5-3(6)1-2-4(7)8/h3-8,13,19H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+