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

Systemtic Name: (E)-but-2-enedioic acid; 1-(4-ethylsulfinylphenyl)-2-methyl-3-piperidin-1-yl-propan-1-one Openeye Name: 1-(4-ethylsulfinylphenyl)-2-methyl-3-(1-piperidyl)propan-1-one; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-(4-ethylsulfinylphenyl)-2-methyl-3-(1-piperidinyl)-1-propanone IUPAC Name: (E)-but-2-enedioic acid; 1-(4-ethylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one Traditional Name: 1-(4-ethylsulfinylphenyl)-2-methyl-3-piperidino-propan-1-one; fumaric acid Formula: C21H29NO6S MolecularWeight: 423.52306

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)C1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCS(=O)C1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H25NO2S.C4H4O4/c1-3-21(20)16-9-7-15(8-10-16)17(19)14(2)13-18-11-5-4-6-12-18;5-3(6)1-2-4(7)8/h7-10,14H,3-6,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+