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

Systemtic Name: 3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium; methyl sulfate Openeye Name: 3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium; methyl sulfate CAS Name: 3-ethyl-2-[(E)-2-(methylthio)prop-1-enyl]-1,3-benzothiazol-3-ium; methyl sulfate IUPAC Name: 3-ethyl-2-[(E)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium; methyl sulfate Traditional Name: 3-ethyl-2-[(E)-2-(methylthio)prop-1-enyl]-1,3-benzothiazol-3-ium; methyl sulfate Formula: C14H19NO4S3 MolecularWeight: 361.49996

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=CC=CC=C21)C=C(C)SC.COS(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=CC=CC=C21)/C=C(\C)/SC.COS(=O)(=O)[O-]

InChI

InChI=1S/C13H16NS2.CH4O4S/c1-4-14-11-7-5-6-8-12(11)16-13(14)9-10(2)15-3;1-5-6(2,3)4/h5-9H,4H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/b10-9+;