Synthetic Route of 130-03-0, Chemical Research Letters, May 2021. This type of reactivity has quickly become one of the cornerstones of modern catalysis . In a article, 130-03-0, molcular formula is C8H6OS, introducing its new discovery.
Results of X-ray diffraction study and quantum-chemical calculations revealed that molecular conformation of thioindirubin molecule creates suitable conditions for formation of intramolecular C-H···O and S···O interactions. Analysis of molecular electrostatic potential (MEP) demonstrates existence of two areas of positive MEP (sigma-holes) in the outermost part of the sulfur atom on the continuation of the lines of the C-S bonds. One of these sigma-holes is oriented toward region of negative MEP around the oxygen atom of carbonyl group. Such situation corresponds to formation of sigma-hole or chalcogen bond. Existence of both types of bonding interactions is confirmed by topological analysis of electron density distribution using “Atoms in Molecules” (AIM) theory. Energies of the C-H···O hydrogen bond and the S···O sigma-hole bond derived from AIM and NBO theories are very close.
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Reference：
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem