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Keywords = spiro-dithiolane

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11 pages, 868 KiB  
Article
Bayesian Optimization-Assisted Screening to Identify Improved Reaction Conditions for Spiro-Dithiolane Synthesis
by Masaru Kondo, Hettiarachchige Dona Piyumi Wathsala, Kazunori Ishikawa, Daisuke Yamashita, Takeshi Miyazaki, Yoji Ohno, Hiroaki Sasai, Takashi Washio and Shinobu Takizawa
Molecules 2023, 28(13), 5180; https://doi.org/10.3390/molecules28135180 - 3 Jul 2023
Cited by 6 | Viewed by 2568
Abstract
Bayesian optimization (BO)-assisted screening was applied to identify improved reaction conditions toward a hundred-gram scale-up synthesis of 2,3,7,8-tetrathiaspiro[4.4]nonane (1), a key synthetic intermediate of 2,2-bis(mercaptomethyl)propane-1,3-dithiol [tetramercaptan pentaerythritol]. Starting from the initial training set (ITS) consisting of six trials sampled by random [...] Read more.
Bayesian optimization (BO)-assisted screening was applied to identify improved reaction conditions toward a hundred-gram scale-up synthesis of 2,3,7,8-tetrathiaspiro[4.4]nonane (1), a key synthetic intermediate of 2,2-bis(mercaptomethyl)propane-1,3-dithiol [tetramercaptan pentaerythritol]. Starting from the initial training set (ITS) consisting of six trials sampled by random screening for BO, suitable parameters were predicted (78% conversion yield of spiro-dithiolane 1) within seven experiments. Moreover, BO-assisted screening with the ITS selected by Latin hypercube sampling (LHS) further improved the yield of 1 to 89% within the eight trials. The established conditions were confirmed to be satisfactory for a hundred grams scale-up synthesis of 1. Full article
(This article belongs to the Special Issue Feature Papers in Organic Chemistry (Volume II))
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