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2-(methylthio)benzoic acid ( 1 ) is an ortho-substituted benzoic acid derivative, whereas 4-(methylthio)benzoic acid ( 2 ) is a para-substituted benzoic acid derivative. The structural analysis of both compounds was carried out using PXRD data. 2-(methylthio)benzoic acid shows a triclinic system with theP1   ‾$P\overline{1}$space group, whereas 4-(methylthio)benzoic acid shows a monoclinic system and crystallizes in the  P 2 1 / a  space group. The strength, as well as relative contributions of intermolecular hydrogen bonds, have been examined through Hirshfeld surfaces as well as 2D fingerprint plots. A weak intramolecular hydrogen bond was found only in the case of ortho-substituted 2-(methylthio)benzoic acid. Supramolecular frameworks for  1  are formed by the interplay of intramolecular and intermolecular interactions, whereas for  2 , intermolecular contacts form supramolecular assemblies. Intermolecular O–H⋯O interactions involving carboxyl groups form the R 2  2 (8) graph-set motif for both compounds. Theoretical DFT calculations using the B3LYP correlation functional reveal that the energy gap of HOMO–LUMO orbitals in compound  1 , with the methylthio moiety in the ortho position relative to the carboxyl group, is lower than that of compound  2 , with the methylthio moiety in the para position. Vertical and adiabatic ionization energies are also calculated for both compounds.

Structure determination through powder X-ray diffraction, Hirshfeld surface analysis, and DFT studies of 2- and 4-(methylthio)benzoic acid