(E)-but-2-enedioic acid; 2-(1-methylindol-3-yl)sulfanylethanamine

Systemtic Name: (E)-but-2-enedioic acid; 2-(1-methylindol-3-yl)sulfanylethanamine Openeye Name: fumaric acid; 2-(1-methylindol-3-yl)sulfanylethanamine CAS Name: (E)-2-butenedioic acid; 2-[(1-methyl-3-indolyl)thio]ethanamine IUPAC Name: (E)-but-2-enedioic acid; 2-(1-methylindol-3-yl)sulfanylethanamine Traditional Name: fumaric acid; 2-[(1-methylindol-3-yl)thio]ethylamine Formula: C15H18N2O4S MolecularWeight: 322.37942

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C2=CC=CC=C21)SCCN.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1C=C(C2=CC=CC=C21)SCCN.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C11H14N2S.C4H4O4/c1-13-8-11(14-7-6-12)9-4-2-3-5-10(9)13;5-3(6)1-2-4(7)8/h2-5,8H,6-7,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+