S-[[4-(ethanoylsulfanylmethyl)-6-methyl-5-oxidanyl-pyridin-1-ium-3-yl]methyl] ethanethioate bromide

Systemtic Name: S-[[4-(ethanoylsulfanylmethyl)-6-methyl-5-oxidanyl-pyridin-1-ium-3-yl]methyl] ethanethioate bromide Openeye Name: S-[[4-(acetylsulfanylmethyl)-5-hydroxy-6-methyl-pyridin-1-ium-3-yl]methyl] ethanethioate bromide CAS Name: ethanethioic acid S-[[4-[(acetylthio)methyl]-5-hydroxy-6-methyl-3-pyridin-1-iumyl]methyl] ester bromide IUPAC Name: S-[[4-(acetylsulfanylmethyl)-5-hydroxy-6-methylpyridin-1-ium-3-yl]methyl] ethanethioate bromide Traditional Name: ethanethioic acid S-[[4-[(acetylthio)methyl]-5-hydroxy-6-methyl-pyridin-1-ium-3-yl]methyl] ester bromide Formula: C12H16BrNO3S2 MolecularWeight: 366.29434

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=[NH+]C=C(C(=C1O)CSC(=O)C)CSC(=O)C.[Br-]

Isomeric SMILES

CC1=[NH+]C=C(C(=C1O)CSC(=O)C)CSC(=O)C.[Br-]

InChI

InChI=1S/C12H15NO3S2.BrH/c1-7-12(16)11(6-18-9(3)15)10(4-13-7)5-17-8(2)14;/h4,16H,5-6H2,1-3H3;1H