[(3S)-1-[(3-chloranyl-5-methoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone

Systemtic Name: [(3S)-1-[(3-chloranyl-5-methoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone Openeye Name: [(3S)-1-[(3-chloro-4-hydroxy-5-methoxy-phenyl)methyl]piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone CAS Name: [(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-piperidin-1-iumyl]-[2-(methylthio)phenyl]methanone IUPAC Name: [(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone Traditional Name: [(3S)-1-(3-chloro-4-hydroxy-5-methoxy-benzyl)piperidin-1-ium-3-yl]-[2-(methylthio)phenyl]methanone Formula: C21H25ClNO3S+ MolecularWeight: 406.9461

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C[NH+]2CCCC(C2)C(=O)C3=CC=CC=C3SC)Cl)O

Isomeric SMILES

COC1=C(C(=CC(=C1)C[NH+]2CCC[C@@H](C2)C(=O)C3=CC=CC=C3SC)Cl)O

InChI

InChI=1S/C21H24ClNO3S/c1-26-18-11-14(10-17(22)21(18)25)12-23-9-5-6-15(13-23)20(24)16-7-3-4-8-19(16)27-2/h3-4,7-8,10-11,15,25H,5-6,9,12-13H2,1-2H3/p+1/t15-/m0/s1