(E)-but-2-enedioic acid; 4-(1H-indol-3-ylsulfanyl)butan-1-amine

Systemtic Name: (E)-but-2-enedioic acid; 4-(1H-indol-3-ylsulfanyl)butan-1-amine Openeye Name: fumaric acid; 4-(1H-indol-3-ylsulfanyl)butan-1-amine CAS Name: (E)-2-butenedioic acid; 4-(1H-indol-3-ylthio)-1-butanamine IUPAC Name: (E)-but-2-enedioic acid; 4-(1H-indol-3-ylsulfanyl)butan-1-amine Traditional Name: fumaric acid; 4-(1H-indol-3-ylthio)butylamine Formula: C16H20N2O4S MolecularWeight: 336.406

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CN2)SCCCCN.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2)SCCCCN.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C12H16N2S.C4H4O4/c13-7-3-4-8-15-12-9-14-11-6-2-1-5-10(11)12;5-3(6)1-2-4(7)8/h1-2,5-6,9,14H,3-4,7-8,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+