ethanedioic acid; 1-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonyl-piperazine

Systemtic Name: ethanedioic acid; 1-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonyl-piperazine Openeye Name: 1-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonyl-piperazine; oxalic acid CAS Name: 1-methylsulfonyl-4-[[4-(methylthio)phenyl]methyl]piperazine; oxalic acid IUPAC Name: 1-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylpiperazine; oxalic acid Traditional Name: 1-mesyl-4-[4-(methylthio)benzyl]piperazine; oxalic acid Formula: C15H22N2O6S2 MolecularWeight: 390.47498

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H20N2O2S2.C2H2O4/c1-18-13-5-3-12(4-6-13)11-14-7-9-15(10-8-14)19(2,16)17;3-1(4)2(5)6/h3-6H,7-11H2,1-2H3;(H,3,4)(H,5,6)