3-(5-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

Systemtic Name: 3-(5-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Openeye Name: 3-(5-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate CAS Name: 3-[5-methyl-2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-(5-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Traditional Name: 3-[5-methyl-2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C12H15NO3S3 MolecularWeight: 317.4474

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC(=[N+]2CCCS(=O)(=O)[O-])SC

Isomeric SMILES

CC1=CC2=C(C=C1)SC(=[N+]2CCCS(=O)(=O)[O-])SC

InChI

InChI=1S/C12H15NO3S3/c1-9-4-5-11-10(8-9)13(12(17-2)18-11)6-3-7-19(14,15)16/h4-5,8H,3,6-7H2,1-2H3