2-{[Bis(propan-2-yl)carbamothioyl]sulfanyl}acetic acid

• Main Authors: Lee, See Mun *, Ainnul H. S. Azizan, *, Lo, Kong Mun *, Tan, Sang Loon *, Tiekink, Edward R. T. *
• Format: Article
• Language: English
• Published: MDPI 2019
• Subjects: QD Chemistry
• Online Access: http://eprints.sunway.edu.my/1127/1/Tiekink%20molbank-2019-M1082%20%28002%29.pdf; http://eprints.sunway.edu.my/1127/; http://doi.org/10.3390/M1082
• Institution: Sunway University

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 (DEPT135) 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 eightmembered {⋯OCOH}2 ring.