ethanedioic acid; 1-[1-methyl-4-(2-phenylsulfanylphenyl)piperidin-4-yl]butan-1-one

Systemtic Name: ethanedioic acid; 1-[1-methyl-4-(2-phenylsulfanylphenyl)piperidin-4-yl]butan-1-one Openeye Name: 1-[1-methyl-4-(2-phenylsulfanylphenyl)-4-piperidyl]butan-1-one; oxalic acid CAS Name: 1-[1-methyl-4-[2-(phenylthio)phenyl]-4-piperidinyl]-1-butanone; oxalic acid IUPAC Name: 1-[1-methyl-4-(2-phenylsulfanylphenyl)piperidin-4-yl]butan-1-one; oxalic acid Traditional Name: 1-[1-methyl-4-[2-(phenylthio)phenyl]-4-piperidyl]butan-1-one; oxalic acid Formula: C24H29NO5S MolecularWeight: 443.55576

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1(CCN(CC1)C)C2=CC=CC=C2SC3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

CCCC(=O)C1(CCN(CC1)C)C2=CC=CC=C2SC3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C22H27NOS.C2H2O4/c1-3-9-21(24)22(14-16-23(2)17-15-22)19-12-7-8-13-20(19)25-18-10-5-4-6-11-18;3-1(4)2(5)6/h4-8,10-13H,3,9,14-17H2,1-2H3;(H,3,4)(H,5,6)