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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24ClNO3S/c1-26-20-10-16(18(22)11-19(20)24)13-23-9-3-4-15(12-23)21(25)14-5-7-17(27-2)8-6-14/h5-8,10-11,15,24H,3-4,9,12-13H2,1-2H3/p+1/t15-/m0/s1