3-ethyl-6-methoxy-5-methyl-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium iodide

Systemtic Name: 3-ethyl-6-methoxy-5-methyl-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium iodide Openeye Name: 3-ethyl-6-methoxy-5-methyl-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium iodide CAS Name: 3-ethyl-6-methoxy-5-methyl-2-[(E)-2-(methylthio)but-1-enyl]-1,3-benzothiazol-3-ium iodide IUPAC Name: 3-ethyl-6-methoxy-5-methyl-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium iodide Traditional Name: 3-ethyl-6-methoxy-5-methyl-2-[(E)-2-(methylthio)but-1-enyl]-1,3-benzothiazol-3-ium iodide Formula: C16H22INOS2 MolecularWeight: 435.38645

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=C(C(=C2)C)OC)CC)SC.[I-]

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(S1)C=C(C(=C2)C)OC)CC)/SC.[I-]

InChI

InChI=1S/C16H22NOS2.HI/c1-6-12(19-5)9-16-17(7-2)13-8-11(3)14(18-4)10-15(13)20-16;/h8-10H,6-7H2,1-5H3;1H/q+1;/p-1/b12-9+;