New organic single crystal of (benzylthio)acetic acid: Synthesis, crystal structure, spectroscopic (ATR-FTIR, 1H and 13C NMR) and thermal characterization

• Synthesis and crystal growth of (benzyl)thioacetic acid (Hbta).
• The first full structural description of Hbta crystals.
• Spectroscopic (ATR-FTIR and NMR) characterization of title material.
• Thermal stability study of the compound.

(Benzylthio)acetic acid (Hbta) was synthesized with 78% yield from benzyl chloride and thiourea as substrates. Well-shaped crystals of Hbta were grown by slow solvent evaporation technique from pure methanol. The compound was investigated by single-crystal X-ray and powder diffraction techniques and was also characterized by other analytical methods, like ATR-FTIR, 1H and 13C NMR and TG/DSC. The acid molecule adopts bent conformation in the solid state. The crystal structure of Hbta is stabilized by numerous intermolecular interactions, including O–H···O, C–H···O, C–H···S and C–H···π contacts. Thermal decomposition of the obtained material takes place above 150 °C.

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