2-{[Bis(propan-2-yl)carbamothioyl]sulfanyl}acetic acid
The title compound, (iPr)<sub>2</sub>NC(=S)SCH<sub>2</sub>C(=O)OH (<b>1</b>), 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 (<...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-09-01
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| Series: | Molbank |
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| Online Access: | https://www.mdpi.com/1422-8599/2019/4/M1082 |
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| author | See Mun Lee Ainnul Hamidah Syahadah Azizan Kong Mun Lo Sang Loon Tan Edward R. T. Tiekink |
| author_facet | See Mun Lee Ainnul Hamidah Syahadah Azizan Kong Mun Lo Sang Loon Tan Edward R. T. Tiekink |
| author_sort | See Mun Lee |
| collection | DOAJ |
| description | The title compound, (iPr)<sub>2</sub>NC(=S)SCH<sub>2</sub>C(=O)OH (<b>1</b>), 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 (<sup>1</sup>H and <sup>13</sup>C{<sup>1</sup>H}), and 2D NMR (DEPT-135) spectroscopy, and density functional theory (DFT) methods. X-ray crystallography on <b>1</b> confirms the formulation and reveals a nearly orthogonal relationship between the planar NCS<sub>2</sub> and C<sub>2</sub>O<sub>2</sub> residues. In the crystal, hydroxyl-O−H⋯O(carbonyl) hydrogen bonds lead dimers via an eight-membered {⋯OCOH}<sub>2</sub> ring. |
| first_indexed | 2024-12-21T08:27:42Z |
| format | Article |
| id | doaj.art-a21d2b85ce1944df8272f467ec1f7a53 |
| institution | Directory Open Access Journal |
| issn | 1422-8599 |
| language | English |
| last_indexed | 2024-12-21T08:27:42Z |
| publishDate | 2019-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molbank |
| spelling | doaj.art-a21d2b85ce1944df8272f467ec1f7a532022-12-21T19:10:17ZengMDPI AGMolbank1422-85992019-09-0120194M108210.3390/M1082M10822-{[Bis(propan-2-yl)carbamothioyl]sulfanyl}acetic acidSee Mun Lee0Ainnul Hamidah Syahadah Azizan1Kong Mun Lo2Sang Loon Tan3Edward R. T. Tiekink4Research Centre for Crystalline Materials, School of Science and Technology, Sunway University, No. 5 Jalan Universiti, Bandar Sunway 47500, Selangor Darul Ehsan, MalaysiaResearch Centre for Crystalline Materials, School of Science and Technology, Sunway University, No. 5 Jalan Universiti, Bandar Sunway 47500, Selangor Darul Ehsan, MalaysiaResearch Centre for Crystalline Materials, School of Science and Technology, Sunway University, No. 5 Jalan Universiti, Bandar Sunway 47500, Selangor Darul Ehsan, MalaysiaResearch Centre for Crystalline Materials, School of Science and Technology, Sunway University, No. 5 Jalan Universiti, Bandar Sunway 47500, Selangor Darul Ehsan, MalaysiaResearch Centre for Crystalline Materials, School of Science and Technology, Sunway University, No. 5 Jalan Universiti, Bandar Sunway 47500, Selangor Darul Ehsan, MalaysiaThe title compound, (iPr)<sub>2</sub>NC(=S)SCH<sub>2</sub>C(=O)OH (<b>1</b>), 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 (<sup>1</sup>H and <sup>13</sup>C{<sup>1</sup>H}), and 2D NMR (DEPT-135) spectroscopy, and density functional theory (DFT) methods. X-ray crystallography on <b>1</b> confirms the formulation and reveals a nearly orthogonal relationship between the planar NCS<sub>2</sub> and C<sub>2</sub>O<sub>2</sub> residues. In the crystal, hydroxyl-O−H⋯O(carbonyl) hydrogen bonds lead dimers via an eight-membered {⋯OCOH}<sub>2</sub> ring.https://www.mdpi.com/1422-8599/2019/4/M1082dithiocarbamate estercarboxylic acidhydrogen bondingX-ray crystallographyDFT |
| spellingShingle | See Mun Lee Ainnul Hamidah Syahadah Azizan Kong Mun Lo Sang Loon Tan Edward R. T. Tiekink 2-{[Bis(propan-2-yl)carbamothioyl]sulfanyl}acetic acid Molbank dithiocarbamate ester carboxylic acid hydrogen bonding X-ray crystallography DFT |
| title | 2-{[Bis(propan-2-yl)carbamothioyl]sulfanyl}acetic acid |
| title_full | 2-{[Bis(propan-2-yl)carbamothioyl]sulfanyl}acetic acid |
| title_fullStr | 2-{[Bis(propan-2-yl)carbamothioyl]sulfanyl}acetic acid |
| title_full_unstemmed | 2-{[Bis(propan-2-yl)carbamothioyl]sulfanyl}acetic acid |
| title_short | 2-{[Bis(propan-2-yl)carbamothioyl]sulfanyl}acetic acid |
| title_sort | 2 bis propan 2 yl carbamothioyl sulfanyl acetic acid |
| topic | dithiocarbamate ester carboxylic acid hydrogen bonding X-ray crystallography DFT |
| url | https://www.mdpi.com/1422-8599/2019/4/M1082 |
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