Thiosaccharine disulfide: Synthesis, crystal structure, spectroscopic characterization and theoretical study

The title compound, (thiosaccharine disulfide), bis[1,1′dioxide-2,3-dihidro-1,2-benzoisothiazol]disulfide, (tsac)2 has been synthesized and fully characterized by UV–Visible, IR, Raman, 1H and 13C NMR spectroscopy elemental analysis and structural X-ray crystallography. A DFT theoretical study has been performed and good agreement between experimental and theoretical values of structural parameters and vibration frequencies have been achieved.

► The thiosaccharine disulfide was synthesized.
► X-ray study indicates that the disulfide shows an equatorial conformation.
► 1H, 31P and 13C NMR, IR and UV–Visible spectroscopy studies confirmed the structure.
► Thiosaccharine disulfide cannot be reduced to the initial thiols in solution.
► Theoretical calculations are a good representation of the compound.