3-ethyl-5-methoxy-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium; methyl sulfate

Systemtic Name: 3-ethyl-5-methoxy-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium; methyl sulfate Openeye Name: 3-ethyl-5-methoxy-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium; methyl sulfate CAS Name: 3-ethyl-5-methoxy-2-[(E)-2-(methylthio)prop-1-enyl]-1,3-benzothiazol-3-ium; methyl sulfate IUPAC Name: 3-ethyl-5-methoxy-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium; methyl sulfate Traditional Name: 3-ethyl-5-methoxy-2-[(E)-2-(methylthio)prop-1-enyl]-1,3-benzothiazol-3-ium; methyl sulfate Formula: C15H21NO5S3 MolecularWeight: 391.52594

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=C1C=C(C=C2)OC)C=C(C)SC.COS(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=C1C=C(C=C2)OC)/C=C(\C)/SC.COS(=O)(=O)[O-]

InChI

InChI=1S/C14H18NOS2.CH4O4S/c1-5-15-12-9-11(16-3)6-7-13(12)18-14(15)8-10(2)17-4;1-5-6(2,3)4/h6-9H,5H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b10-8+;