Molbank, Vol. 2019, Article M1082: 2-{[Bis(propan-2-yl)carbamothioyl]sulfanyl}acetic acid (Molbank)

The title compound, (iPr)2NC(=S)SCH2C(=O)OH (1), was synthesized by conventional methods and its X-ray crystal structure was determined by X-ray crystallography. The compound was further characterized by analytical, IR, UV, 1D NMR (1H and 13C{1H}), and 2D NMR (DEPT-135) spectroscopy, and density functional theory (DFT) methods. X-ray crystallography on 1 confirms the formulation and reveals a nearly orthogonal relationship between the planar NCS2 and C2O2 residues. In the crystal, hydroxyl-O–H···O(carbonyl) hydrogen bonds lead dimers via an eight-membered {···OCOH}2 ring.