1-[3-[[(3S)-3-(4-methylsulfanylphenyl)carbonylpiperidin-1-ium-1-yl]methyl]phenyl]ethanone

Systemtic Name: 1-[3-[[(3S)-3-(4-methylsulfanylphenyl)carbonylpiperidin-1-ium-1-yl]methyl]phenyl]ethanone Openeye Name: 1-[3-[[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-ium-1-yl]methyl]phenyl]ethanone CAS Name: 1-[3-[[(3S)-3-[[4-(methylthio)phenyl]-oxomethyl]-1-piperidin-1-iumyl]methyl]phenyl]ethanone IUPAC Name: 1-[3-[[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-ium-1-yl]methyl]phenyl]ethanone Traditional Name: 1-[3-[[(3S)-3-[4-(methylthio)benzoyl]piperidin-1-ium-1-yl]methyl]phenyl]ethanone Formula: C22H26NO2S+ MolecularWeight: 368.51234

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=CC=C1)C[NH+]2CCCC(C2)C(=O)C3=CC=C(C=C3)SC

Isomeric SMILES

CC(=O)C1=CC(=CC=C1)C[NH+]2CCC[C@@H](C2)C(=O)C3=CC=C(C=C3)SC

InChI

InChI=1S/C22H25NO2S/c1-16(24)19-6-3-5-17(13-19)14-23-12-4-7-20(15-23)22(25)18-8-10-21(26-2)11-9-18/h3,5-6,8-11,13,20H,4,7,12,14-15H2,1-2H3/p+1/t20-/m0/s1