3-[5-methoxy-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[5-methoxy-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[5-methoxy-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[5-methoxy-2-[2-(methylthio)but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[5-methoxy-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[5-methoxy-2-[2-(methylthio)but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C16H22NO4S3+ MolecularWeight: 388.54518

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H21NO4S3/c1-4-13(22-3)11-16-17(8-5-9-24(18,19)20)14-10-12(21-2)6-7-15(14)23-16/h6-7,10-11H,4-5,8-9H2,1-3H3/p+1