Based　on　the　homology　principle　in　advanced　pharmaceutical　chemistry,　a　new　high　efficiency　and　low　toxicity　collector,　O-butyl　S-(1-chloroethyl)carbonodithioate,　was　designed.　By　using　molecular　simulation　technology,　MS　(Materials　Studio)　was　used　to　build　the　molecular　model　of　the　collector.　The　molecular　structure　was　relaxed　and　optimized.　The　process　of　interaction　between　reagent　and　mineral　surface　was　simulated　and　the　interaction　energy　of　reagent　and　mineral　surface　was　calculated　by　density　functional　theory　(DFT).　The　interaction　process　of　the　new　collector　and　butyl　xanthate　on　the　mineral　surface　and　the　interaction　energy　of　these　two　reagents　and　mineral　surface　were　compared.　The　molecular　structure　of　the　new　collector　was　designed　from　the　perspective　of　the　difference　of　the　interaction　energy　between　the　reagents　and　the　mineral　surface.　According　to　the　results　of　molecular　design　and　modelling,　the　new　collector　was　synthesized.　The　flotation　tests　of　pure　minerals　and　real　ores　were　carried　out　to　verify　the　new　collector.　The　experimental　results　showed　that　the　collector　has　the　characteristics　of　low　toxicity,　high　selectivity,　moderate　collecting　ability　and　low　cost,　and　it　is　more　suitable　for　flotation　of　the　complex　and　refractory　copper　sulfide　with　low　grade　and　fine　dissemination.　©　2020　The　Royal　Society　of　Chemistry.