(E)-but-2-enedioic acid; 2-methyl-3-pyridin-4-ylsulfanyl-pyridine

Systemtic Name: (E)-but-2-enedioic acid; 2-methyl-3-pyridin-4-ylsulfanyl-pyridine Openeye Name: fumaric acid; 2-methyl-3-(4-pyridylsulfanyl)pyridine CAS Name: (E)-2-butenedioic acid; 2-methyl-3-(pyridin-4-ylthio)pyridine IUPAC Name: (E)-but-2-enedioic acid; 2-methyl-3-pyridin-4-ylsulfanylpyridine Traditional Name: fumaric acid; 2-methyl-3-(4-pyridylthio)pyridine Formula: C19H18N2O8S MolecularWeight: 434.41982

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=N1)SC2=CC=NC=C2.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=C(C=CC=N1)SC2=CC=NC=C2.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C11H10N2S.2C4H4O4/c1-9-11(3-2-6-13-9)14-10-4-7-12-8-5-10;2*5-3(6)1-2-4(7)8/h2-8H,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+