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

Systemtic Name: 3-ethyl-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium iodide Openeye Name: 3-ethyl-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium iodide CAS Name: 3-ethyl-2-[(E)-2-(methylthio)but-1-enyl]-1,3-benzothiazol-3-ium iodide IUPAC Name: 3-ethyl-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium iodide Traditional Name: 3-ethyl-2-[(E)-2-(methylthio)but-1-enyl]-1,3-benzothiazol-3-ium iodide Formula: C14H18INS2 MolecularWeight: 391.33389

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=CC=CC=C2S1)CC)SC.[I-]

Isomeric SMILES

CC/C(=C\C1=[N+](C2=CC=CC=C2S1)CC)/SC.[I-]

InChI

InChI=1S/C14H18NS2.HI/c1-4-11(16-3)10-14-15(5-2)12-8-6-7-9-13(12)17-14;/h6-10H,4-5H2,1-3H3;1H/q+1;/p-1/b11-10+;