(E)-but-2-enedioic acid; 2-methyl-1-(4-methylsulfinylphenyl)-3-piperidin-1-yl-propan-1-one

Systemtic Name: (E)-but-2-enedioic acid; 2-methyl-1-(4-methylsulfinylphenyl)-3-piperidin-1-yl-propan-1-one Openeye Name: fumaric acid; 2-methyl-1-(4-methylsulfinylphenyl)-3-(1-piperidyl)propan-1-one CAS Name: (E)-2-butenedioic acid; 2-methyl-1-(4-methylsulfinylphenyl)-3-(1-piperidinyl)-1-propanone IUPAC Name: (E)-but-2-enedioic acid; 2-methyl-1-(4-methylsulfinylphenyl)-3-piperidin-1-ylpropan-1-one Traditional Name: fumaric acid; 2-methyl-1-(4-methylsulfinylphenyl)-3-piperidino-propan-1-one Formula: C20H27NO6S MolecularWeight: 409.49648

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1CCCCC1)C(=O)C2=CC=C(C=C2)S(=O)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(CN1CCCCC1)C(=O)C2=CC=C(C=C2)S(=O)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H23NO2S.C4H4O4/c1-13(12-17-10-4-3-5-11-17)16(18)14-6-8-15(9-7-14)20(2)19;5-3(6)1-2-4(7)8/h6-9,13H,3-5,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+