3-[2-(2-methylsulfanylprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-(2-methylsulfanylprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid Openeye Name: 3-[2-(2-methylsulfanylprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid CAS Name: 3-[2-[2-(methylthio)prop-1-enyl]-1-benzo[e][1,3]benzothiazol-1-iumyl]-1-propanesulfonic acid IUPAC Name: 3-[2-(2-methylsulfanylprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[2-(methylthio)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid Formula: C18H20NO3S3+ MolecularWeight: 394.5513

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H19NO3S3/c1-13(23-2)12-17-19(10-5-11-25(20,21)22)18-15-7-4-3-6-14(15)8-9-16(18)24-17/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1