3-(1,3-benzothiazol-3-ium-2-yl)-2-methylsulfanyl-propane-1-sulfonic acid; 2-(trimethylazaniumyl)ethanoate

Systemtic Name: 3-(1,3-benzothiazol-3-ium-2-yl)-2-methylsulfanyl-propane-1-sulfonic acid; 2-(trimethylazaniumyl)ethanoate Openeye Name: 3-(1,3-benzothiazol-3-ium-2-yl)-2-methylsulfanyl-propane-1-sulfonic acid; 2-(trimethylammonio)acetate CAS Name: 3-(1,3-benzothiazol-3-ium-2-yl)-2-(methylthio)-1-propanesulfonic acid; 2-(trimethylammonio)acetate IUPAC Name: 3-(1,3-benzothiazol-3-ium-2-yl)-2-methylsulfanylpropane-1-sulfonic acid; 2-(trimethylazaniumyl)acetate Traditional Name: 3-(1,3-benzothiazol-3-ium-2-yl)-2-(methylthio)propane-1-sulfonic acid; 2-(trimethylammonio)acetate Formula: C16H25N2O5S3+ MolecularWeight: 421.5751

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)CC(=O)[O-].CSC(CC1=[NH+]C2=CC=CC=C2S1)CS(=O)(=O)O

Isomeric SMILES

C[N+](C)(C)CC(=O)[O-].CSC(CC1=[NH+]C2=CC=CC=C2S1)CS(=O)(=O)O

InChI

InChI=1S/C11H13NO3S3.C5H11NO2/c1-16-8(7-18(13,14)15)6-11-12-9-4-2-3-5-10(9)17-11;1-6(2,3)4-5(7)8/h2-5,8H,6-7H2,1H3,(H,13,14,15);4H2,1-3H3/p+1