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

Systemtic Name: 3-[2-(2-methylsulfanylbut-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[2-(2-methylsulfanylbut-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[2-[2-(methylthio)but-1-enyl]-1-benzo[e][1,3]benzothiazol-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[2-(2-methylsulfanylbut-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[2-[2-(methylthio)but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Formula: C19H21NO3S3 MolecularWeight: 407.56994

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H21NO3S3/c1-3-15(24-2)13-18-20(11-6-12-26(21,22)23)19-16-8-5-4-7-14(16)9-10-17(19)25-18/h4-5,7-10,13H,3,6,11-12H2,1-2H3