(E)-but-2-enedioic acid; N-methyl-2-(3-methylsulfanylbenzo[b][1]benzoxepin-5-yl)sulfanyl-ethanamine

Systemtic Name: (E)-but-2-enedioic acid; N-methyl-2-(3-methylsulfanylbenzo[b][1]benzoxepin-5-yl)sulfanyl-ethanamine Openeye Name: fumaric acid; N-methyl-2-(3-methylsulfanylbenzo[b][1]benzoxepin-5-yl)sulfanyl-ethanamine CAS Name: (E)-2-butenedioic acid; N-methyl-2-[[3-(methylthio)-5-benzo[b][1]benzoxepinyl]thio]ethanamine IUPAC Name: (E)-but-2-enedioic acid; N-methyl-2-(3-methylsulfanylbenzo[b][1]benzoxepin-5-yl)sulfanylethanamine Traditional Name: fumaric acid; methyl-[2-[[3-(methylthio)benzo[b][1]benzoxepin-5-yl]thio]ethyl]amine Formula: C22H23NO5S2 MolecularWeight: 445.55172

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Descriptors Computed from Structure

Canonical SMILES:

CNCCSC1=CC2=CC=CC=C2OC3=C1C=C(C=C3)SC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CNCCSC1=CC2=CC=CC=C2OC3=C1C=C(C=C3)SC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H19NOS2.C4H4O4/c1-19-9-10-22-18-11-13-5-3-4-6-16(13)20-17-8-7-14(21-2)12-15(17)18;5-3(6)1-2-4(7)8/h3-8,11-12,19H,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+