Abstract: Based on the topological structure characteristics of linear mercaptan, topological indices WN and SG were proposed by distance matrix, and indices WN and SG of more than 10 mercaptans were calculated. Using linear-regression analysis method, a series of quantitative structure-property relationship (QSPR) models among topological indices and some properties of mercaptan including standard enthalpy, standard free energy, standard entropy, boiling point and chromatography retention index, were built and their multiple correlation coefficients were 0.999 0, 0.999 4, 0.999 7, 0.993 4 and 0.995 1, respectively. Results show that good correlations exist among these properties of mercaptan and topological indices WN and SG; QSPR models exhibit good stability to predict these physical properties of linear mercaptans.