3-[2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(Z)-2-(methylthio)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(Z)-2-(methylthio)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C14H17NO3S3 MolecularWeight: 343.48468

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC1=[N+](C2=CC=CC=C2S1)CCCS(=O)(=O)[O-])SC

Isomeric SMILES

C/C(=C/C1=[N+](C2=CC=CC=C2S1)CCCS(=O)(=O)[O-])/SC

InChI

InChI=1S/C14H17NO3S3/c1-11(19-2)10-14-15(8-5-9-21(16,17)18)12-6-3-4-7-13(12)20-14/h3-4,6-7,10H,5,8-9H2,1-2H3/b11-10-