4-[[4-[2-(2-methylphenyl)sulfanylethanoyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[2-(2-methylphenyl)sulfanylethanoyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[2-(o-tolylsulfanyl)acetyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[2-[(2-methylphenyl)thio]-1-oxoethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[2-(o-tolylthio)acetyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C21H24N3OS+ MolecularWeight: 366.49976

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1SCC(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CC1=CC=CC=C1SCC(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H23N3OS/c1-17-4-2-3-5-20(17)26-16-21(25)24-12-10-23(11-13-24)15-19-8-6-18(14-22)7-9-19/h2-9H,10-13,15-16H2,1H3/p+1