2-[5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol; methyl sulfate

Systemtic Name: 2-[5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol; methyl sulfate Openeye Name: 2-[5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol; methyl sulfate CAS Name: 2-[5-methyl-2-[(Z)-2-(methylthio)but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol; methyl sulfate IUPAC Name: 2-[5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol; methyl sulfate Traditional Name: 2-[5-methyl-2-[(Z)-2-(methylthio)but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol; methyl sulfate Formula: C16H23NO5S3 MolecularWeight: 405.55252

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)C)CCO)SC.COS(=O)(=O)[O-]

Isomeric SMILES

CC/C(=C/C1=[N+](C2=C(S1)C=CC(=C2)C)CCO)/SC.COS(=O)(=O)[O-]

InChI

InChI=1S/C15H20NOS2.CH4O4S/c1-4-12(18-3)10-15-16(7-8-17)13-9-11(2)5-6-14(13)19-15;1-5-6(2,3)4/h5-6,9-10,17H,4,7-8H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/b12-10-;