Cas no 188937-14-6 (5-Pyrimidinecarboxylic acid, 4-ethyl-2-(methylthio)-)
188937-14-6 structure
Product Name:5-Pyrimidinecarboxylic acid, 4-ethyl-2-(methylthio)-
CAS No:188937-14-6
MF:C8H10N2O2S
MW:198.242200374603
CID:1380202
PubChem ID:21220661
Update Time:2025-04-20
5-Pyrimidinecarboxylic acid, 4-ethyl-2-(methylthio)- Chemical and Physical Properties
Names and Identifiers
-
- 5-Pyrimidinecarboxylic acid, 4-ethyl-2-(methylthio)-
- 4-ethyl-2-(methylthio)-5-Pyrimidinecarboxylic acid
- 4-ethyl-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
- SCHEMBL2799992
- UXWIPBNKCTWKSP-UHFFFAOYSA-N
- 4-Ethyl-2-methylsulfanyl-pyrimidine-5-carboxylicacid
- 4-ethyl-2-methylsulfanylpyrimidine-5-carboxylic acid
- 4-Ethyl-2-methylsulfanyl-pyrimidine-5-carboxylic acid
- 188937-14-6
- AKOS001921999
- DA-39447
- 4-ethyl-2-(methylthio)pyrimidine-5-carboxylic acid
-
- Inchi： 1S/C8H10N2O2S/c1-3-6-5(7(11)12)4-9-8(10-6)13-2/h4H,3H2,1-2H3,(H,11,12)
- InChI Key： UXWIPBNKCTWKSP-UHFFFAOYSA-N
- SMILES： S(C)C1=NC=C(C(=O)O)C(CC)=N1
Computed Properties
- Exact Mass: 198.0464
- Monoisotopic Mass: 198.04629874g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 189
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.4
- Topological Polar Surface Area: 88.4?2
Experimental Properties
- PSA: 63.08
5-Pyrimidinecarboxylic acid, 4-ethyl-2-(methylthio)- Related Literature
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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