(E)-but-2-enedioic acid; 3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine

Systemtic Name: (E)-but-2-enedioic acid; 3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine Openeye Name: fumaric acid; 3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine CAS Name: (E)-2-butenedioic acid; 3-methyl-7-(phenylthio)-1,2,4,5-tetrahydro-3-benzazepine IUPAC Name: (E)-but-2-enedioic acid; 3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine Traditional Name: fumaric acid; 3-methyl-7-(phenylthio)-1,2,4,5-tetrahydro-3-benzazepine Formula: C21H23NO4S MolecularWeight: 385.47662

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCC2=C(CC1)C=C(C=C2)SC3=CC=CC=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CCC2=C(CC1)C=C(C=C2)SC3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H19NS.C4H4O4/c1-18-11-9-14-7-8-17(13-15(14)10-12-18)19-16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h2-8,13H,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+