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A bio relevant organo sulfur compound, 3-( sec -butylthio)-4-hydroxy-2 H -chromen-2-one (mf. C 13 H 14 O 3 S) has been synthesized following a visible light-induced green protocol in the atmosphere of oxygen. Its detailed spectral properties and X-ray crystal structure were studied. Crystal structure was solved by direct method and refined by full matrix least squares procedure. The crystal structure was stabilized by elaborate system of O-H…S and O-H…O hydrogen bonds along with π-π interactions. 3 D Hirshfeld surfaces and allied 2 D fingerprint plots were analyzed for molecular interactions. The molecular docking studies has been performed to get insights into inhibition nature of this molecule against CDK S  protein.

Crystal structure, Hirshfeld surface analysis and molecular docking studies of 3-( sec -butylthio)-4-hydroxy-2 H -chromen-2-one