3-[5-methoxy-2-(2-methylsulfanylprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[5-methoxy-2-(2-methylsulfanylprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[5-methoxy-2-(2-methylsulfanylprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[5-methoxy-2-[2-(methylthio)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[5-methoxy-2-(2-methylsulfanylprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[5-methoxy-2-[2-(methylthio)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C15H19NO4S3 MolecularWeight: 373.51066

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H19NO4S3/c1-11(21-3)9-15-16(7-4-8-23(17,18)19)13-10-12(20-2)5-6-14(13)22-15/h5-6,9-10H,4,7-8H2,1-3H3