3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium ethanoate

Systemtic Name: 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium ethanoate Openeye Name: 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium acetate CAS Name: 3-methyl-2-(methylthio)-1,3-benzothiazol-3-ium acetate IUPAC Name: 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium acetate Traditional Name: 3-methyl-2-(methylthio)-1,3-benzothiazol-3-ium acetate Formula: C11H13NO2S2 MolecularWeight: 255.35642

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[O-].C[N+]1=C(SC2=CC=CC=C21)SC

Isomeric SMILES

CC(=O)[O-].C[N+]1=C(SC2=CC=CC=C21)SC

InChI

InChI=1S/C9H10NS2.C2H4O2/c1-10-7-5-3-4-6-8(7)12-9(10)11-2;1-2(3)4/h3-6H,1-2H3;1H3,(H,3,4)/q+1;/p-1