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

Research Centre for Crystalline Materials, School of Science and Technology, Sunway University, No. 5 Jalan Universiti, Bandar Sunway 47500, Selangor Darul Ehsan, Malaysia
Author to whom correspondence should be addressed.
Molbank 2019, 2019(4), M1082;
Received: 4 September 2019 / Revised: 17 September 2019 / Accepted: 18 September 2019 / Published: 20 September 2019
(This article belongs to the Section Structure Determination)
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. View Full-Text
Keywords: dithiocarbamate ester; carboxylic acid; hydrogen bonding; X-ray crystallography; DFT dithiocarbamate ester; carboxylic acid; hydrogen bonding; X-ray crystallography; DFT
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MDPI and ACS Style

Lee, S.M.; Azizan, A.H.S.; Lo, K.M.; Tan, S.L.; Tiekink, E.R.T. 2-{[Bis(propan-2-yl)carbamothioyl]sulfanyl}acetic acid. Molbank 2019, 2019, M1082.

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