3-[2-[(E)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfinate

Systemtic Name: 3-[2-[(E)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfinate Openeye Name: 3-[2-[(E)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfinate CAS Name: 3-[2-[(E)-2-(methylthio)but-1-enyl]-1-benzo[e][1,3]benzothiazol-1-iumyl]-1-propanesulfinate IUPAC Name: 3-[2-[(E)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfinate Traditional Name: 3-[2-[(E)-2-(methylthio)but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfinate Formula: C19H21NO2S3 MolecularWeight: 391.57054

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)[O-])SC

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)[O-])/SC

InChI

InChI=1S/C19H21NO2S3/c1-3-15(23-2)13-18-20(11-6-12-25(21)22)19-16-8-5-4-7-14(16)9-10-17(19)24-18/h4-5,7-10,13H,3,6,11-12H2,1-2H3/b15-13+