(2S)-2-[4-[2-(4-methylphenyl)sulfanylethanoyl]piperazin-1-ium-1-yl]-2-phenyl-ethanenitrile

Systemtic Name: (2S)-2-[4-[2-(4-methylphenyl)sulfanylethanoyl]piperazin-1-ium-1-yl]-2-phenyl-ethanenitrile Openeye Name: (2S)-2-phenyl-2-[4-[2-(p-tolylsulfanyl)acetyl]piperazin-1-ium-1-yl]acetonitrile CAS Name: (2S)-2-[4-[2-[(4-methylphenyl)thio]-1-oxoethyl]-1-piperazin-1-iumyl]-2-phenylacetonitrile IUPAC Name: (2S)-2-[4-[2-(4-methylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-2-phenylacetonitrile Traditional Name: (2S)-2-phenyl-2-[4-[2-(p-tolylthio)acetyl]piperazin-1-ium-1-yl]acetonitrile Formula: C21H24N3OS+ MolecularWeight: 366.49976

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC(=O)N2CC[NH+](CC2)C(C#N)C3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)SCC(=O)N2CC[NH+](CC2)[C@H](C#N)C3=CC=CC=C3

InChI

InChI=1S/C21H23N3OS/c1-17-7-9-19(10-8-17)26-16-21(25)24-13-11-23(12-14-24)20(15-22)18-5-3-2-4-6-18/h2-10,20H,11-14,16H2,1H3/p+1/t20-/m1/s1