2-[[5-methyl-4-(phenylmethyl)-1H-imidazol-3-ium-2-yl]sulfanyl]ethanoate

Systemtic Name: 2-[[5-methyl-4-(phenylmethyl)-1H-imidazol-3-ium-2-yl]sulfanyl]ethanoate Openeye Name: 2-[(4-benzyl-5-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]acetate CAS Name: 2-[[5-methyl-4-(phenylmethyl)-1H-imidazol-3-ium-2-yl]thio]acetate IUPAC Name: 2-[(4-benzyl-5-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]acetate Traditional Name: 2-[(4-benzyl-5-methyl-1H-imidazol-3-ium-2-yl)thio]acetate Formula: C13H14N2O2S MolecularWeight: 262.32746

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C([NH+]=C(N1)SCC(=O)[O-])CC2=CC=CC=C2

Isomeric SMILES

CC1=C([NH+]=C(N1)SCC(=O)[O-])CC2=CC=CC=C2

InChI

InChI=1S/C13H14N2O2S/c1-9-11(7-10-5-3-2-4-6-10)15-13(14-9)18-8-12(16)17/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)