A modified xanthate compound similar to xanthogen formates, S-benzoyl O-isobutyl xanthate (BIBX), was designed by introducing a carbonyl and a benzyl group into the xanthate structure. The preparation, recovery performance, and mechanism of adsorption of this compound to chalcopyrite is discussed. BIBX was synthesized using a one-pot approach with superior efficiency, which has important commercial implications. BIBXs performance in the recovery of and mechanism of adsorption to chalcopyrite was investigated via flotation tests, adsorption quantity measurements, FTIR spectroscopy, X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) calculations. The results show that BIBX displays a substantially stronger collecting ability toward chalcopyrite than sodium isobutyl xanthate and O-isopropyl-N-ethylthionocarbamate. Moreover, BIBX displays superior selectivity for chalcopyrite compared to pyrite. The adsorption data indicate that BIBX can be applied under slightly acidic or alkaline conditions. BIBX behaves like a bidentate ligand, bonding with the chalcopyrite copper through the thiol sulfur and carbonyl oxygen atoms. These findings are supported by FTIR and XPS data. DFT calculations predict two distinct adsorption geometries, one with one Cu atom to form a six-membered ring complex and another with two Cu atoms to form an "irregular pentagon"-shaped complex.