1-[3-[[(3S)-3-(2-methylsulfanylphenyl)carbonylpiperidin-1-ium-1-yl]methyl]phenyl]ethanone

Systemtic Name: 1-[3-[[(3S)-3-(2-methylsulfanylphenyl)carbonylpiperidin-1-ium-1-yl]methyl]phenyl]ethanone Openeye Name: 1-[3-[[(3S)-3-(2-methylsulfanylbenzoyl)piperidin-1-ium-1-yl]methyl]phenyl]ethanone CAS Name: 1-[3-[[(3S)-3-[[2-(methylthio)phenyl]-oxomethyl]-1-piperidin-1-iumyl]methyl]phenyl]ethanone IUPAC Name: 1-[3-[[(3S)-3-(2-methylsulfanylbenzoyl)piperidin-1-ium-1-yl]methyl]phenyl]ethanone Traditional Name: 1-[3-[[(3S)-3-[2-(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=CC=C3SC

Isomeric SMILES

CC(=O)C1=CC(=CC=C1)C[NH+]2CCC[C@@H](C2)C(=O)C3=CC=CC=C3SC

InChI

InChI=1S/C22H25NO2S/c1-16(24)18-8-5-7-17(13-18)14-23-12-6-9-19(15-23)22(25)20-10-3-4-11-21(20)26-2/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3/p+1/t19-/m0/s1