ethanedioic acid; [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-phenyl-methanone

Systemtic Name: ethanedioic acid; [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-phenyl-methanone Openeye Name: [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-phenyl-methanone; oxalic acid CAS Name: [4-[[4-(methylthio)phenyl]methyl]-1-piperazinyl]-phenylmethanone; oxalic acid IUPAC Name: [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-phenylmethanone; oxalic acid Traditional Name: [4-[4-(methylthio)benzyl]piperazino]-phenyl-methanone; oxalic acid Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)CN2CCN(CC2)C(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

CSC1=CC=C(C=C1)CN2CCN(CC2)C(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C19H22N2OS.C2H2O4/c1-23-18-9-7-16(8-10-18)15-20-11-13-21(14-12-20)19(22)17-5-3-2-4-6-17;3-1(4)2(5)6/h2-10H,11-15H2,1H3;(H,3,4)(H,5,6)