(E)-but-2-enedioic acid; 3-(diethylamino)-1-(4-ethylsulfanylphenyl)-2-methyl-propan-1-one

Systemtic Name: (E)-but-2-enedioic acid; 3-(diethylamino)-1-(4-ethylsulfanylphenyl)-2-methyl-propan-1-one Openeye Name: 3-(diethylamino)-1-(4-ethylsulfanylphenyl)-2-methyl-propan-1-one; fumaric acid CAS Name: (E)-2-butenedioic acid; 3-(diethylamino)-1-[4-(ethylthio)phenyl]-2-methyl-1-propanone IUPAC Name: (E)-but-2-enedioic acid; 3-(diethylamino)-1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one Traditional Name: 3-(diethylamino)-1-[4-(ethylthio)phenyl]-2-methyl-propan-1-one; fumaric acid Formula: C20H29NO5S MolecularWeight: 395.51296

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CC(C)C(=O)C1=CC=C(C=C1)SCC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCN(CC)CC(C)C(=O)C1=CC=C(C=C1)SCC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H25NOS.C4H4O4/c1-5-17(6-2)12-13(4)16(18)14-8-10-15(11-9-14)19-7-3;5-3(6)1-2-4(7)8/h8-11,13H,5-7,12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+