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

Systemtic Name: 3-[5-methoxy-2-(2-methylsulfanylbut-1-enyl)thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[5-methoxy-2-(2-methylsulfanylbut-1-enyl)thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[5-methoxy-2-[2-(methylthio)but-1-enyl]-1-thieno[2,3-e][1,3]benzothiazol-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[5-methoxy-2-(2-methylsulfanylbut-1-enyl)thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[5-methoxy-2-[2-(methylthio)but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Formula: C18H21NO4S4 MolecularWeight: 443.62364

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=C(C3=C2SC=C3)OC)CCCS(=O)(=O)[O-])SC

Isomeric SMILES

CCC(=CC1=[N+](C2=C(S1)C=C(C3=C2SC=C3)OC)CCCS(=O)(=O)[O-])SC

InChI

InChI=1S/C18H21NO4S4/c1-4-12(24-3)10-16-19(7-5-9-27(20,21)22)17-15(26-16)11-14(23-2)13-6-8-25-18(13)17/h6,8,10-11H,4-5,7,9H2,1-3H3