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

Lee, See Mun * and Ainnul H. S. Azizan, * and Lo, Kong Mun * and Tan, Sang Loon * and Tiekink, Edward R. T. * (2019) 2-{[Bis(propan-2-yl)carbamothioyl]sulfanyl}acetic acid. Molbank, 2019 (4). M1082. ISSN 1422-8599

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Official URL: http://doi.org/10.3390/M1082


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.

Item Type: Article
Uncontrolled Keywords: dithiocarbamate ester; carboxylic acid; hydrogen bonding; X-ray crystallography; DFT
Subjects: Q Science > QD Chemistry
Divisions: Sunway University > School of Engineering and Technology [formerly School of Science and Technology until 2020] > Research Centre for Crystalline Materials moved to SMLS wef 2021
Depositing User: Dr Janaki Sinnasamy
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Date Deposited: 25 Nov 2019 03:14
Last Modified: 12 Oct 2020 07:22
URI: http://eprints.sunway.edu.my/id/eprint/1127

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