Experimental and theoretical study on lipophilicity of novel 1.2-dithiole-3-thiones synthetic

Abstract

The aim of this work is to determine the partition coefficients log Pwo of eleven compounds, dithiolethiones, dithiolone, nitrone, 1.2-dithiole-3-imine and bromines compounds which is carried out by two experimental methods: UV-VIS and HPLC. According to the procedure of the traditional method shake-flask and we confirm the results by using a theoretical method for calculating the values of log Pwo. Another aim is to obtain the value of the unknown fragmental constant of imine (C= N) and the value found of imine fC= N underlined in the calculatation of log Pwo (N-p-nitrophenyl 5-phenyl-1.2-dithiole-3-imine); then to compare the calculated log Pwo value with the experimental. The results show that:(i) the dithiolones are more hydrophilic than the dithiolethiones;(ii) the values of log Pwo of derivatives bromines, imine and nitrone are lately given in experiments. Our analysis demonstrates good agreement between the experimentally observed and calculated log Pwo values.