4-[[4-(2-methylsulfanylphenyl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(2-methylsulfanylphenyl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(2-methylsulfanylbenzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[[2-(methylthio)phenyl]-oxomethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(2-methylsulfanylbenzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[2-(methylthio)benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C20H22N3OS+ MolecularWeight: 352.47318

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CSC1=CC=CC=C1C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C20H21N3OS/c1-25-19-5-3-2-4-18(19)20(24)23-12-10-22(11-13-23)15-17-8-6-16(14-21)7-9-17/h2-9H,10-13,15H2,1H3/p+1