(E)-2-methyl-4-(2-sulfanylidene-3H-1,3-benzothiazol-3-ium-3-yl)but-2-ene-1-sulfonate

Systemtic Name: (E)-2-methyl-4-(2-sulfanylidene-3H-1,3-benzothiazol-3-ium-3-yl)but-2-ene-1-sulfonate Openeye Name: (E)-2-methyl-4-(2-thioxo-3H-1,3-benzothiazol-3-ium-3-yl)but-2-ene-1-sulfonate CAS Name: (E)-2-methyl-4-(2-sulfanylidene-3H-1,3-benzothiazol-3-ium-3-yl)-2-butene-1-sulfonate IUPAC Name: (E)-2-methyl-4-(2-sulfanylidene-3H-1,3-benzothiazol-3-ium-3-yl)but-2-ene-1-sulfonate Traditional Name: (E)-2-methyl-4-(2-thioxo-3H-1,3-benzothiazol-3-ium-3-yl)but-2-ene-1-sulfonate Formula: C12H13NO3S3 MolecularWeight: 315.43152

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC[NH+]1C2=CC=CC=C2SC1=S)CS(=O)(=O)[O-]

Isomeric SMILES

C/C(=C\C[NH+]1C2=CC=CC=C2SC1=S)/CS(=O)(=O)[O-]

InChI

InChI=1S/C12H13NO3S3/c1-9(8-19(14,15)16)6-7-13-10-4-2-3-5-11(10)18-12(13)17/h2-6H,7-8H2,1H3,(H,14,15,16)/b9-6+