(E)-but-2-enedioic acid; 4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol

Systemtic Name: (E)-but-2-enedioic acid; 4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol Openeye Name: fumaric acid; 4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol CAS Name: (E)-2-butenedioic acid; 4-[[2-(methylaminomethyl)phenyl]thio]benzene-1,2-diol IUPAC Name: (E)-but-2-enedioic acid; 4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,2-diol Traditional Name: fumaric acid; 4-[[2-(methylaminomethyl)phenyl]thio]pyrocatechol Formula: C18H19NO6S MolecularWeight: 377.41156

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Descriptors Computed from Structure

Canonical SMILES:

CNCC1=CC=CC=C1SC2=CC(=C(C=C2)O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CNCC1=CC=CC=C1SC2=CC(=C(C=C2)O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C14H15NO2S.C4H4O4/c1-15-9-10-4-2-3-5-14(10)18-11-6-7-12(16)13(17)8-11;5-3(6)1-2-4(7)8/h2-8,15-17H,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+