ethanedioic acid; 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone

Systemtic Name: ethanedioic acid; 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone Openeye Name: 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone; oxalic acid CAS Name: 2-(3-methylphenoxy)-1-[4-[[4-(methylthio)phenyl]methyl]-1-piperazinyl]ethanone; oxalic acid IUPAC Name: 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone; oxalic acid Traditional Name: 2-(3-methylphenoxy)-1-[4-[4-(methylthio)benzyl]piperazino]ethanone; oxalic acid Formula: C23H28N2O6S MolecularWeight: 460.54322

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(=O)N2CCN(CC2)CC3=CC=C(C=C3)SC.C(=O)(C(=O)O)O

Isomeric SMILES

CC1=CC(=CC=C1)OCC(=O)N2CCN(CC2)CC3=CC=C(C=C3)SC.C(=O)(C(=O)O)O

InChI

InChI=1S/C21H26N2O2S.C2H2O4/c1-17-4-3-5-19(14-17)25-16-21(24)23-12-10-22(11-13-23)15-18-6-8-20(26-2)9-7-18;3-1(4)2(5)6/h3-9,14H,10-13,15-16H2,1-2H3;(H,3,4)(H,5,6)