Cas no 856595-61-4 (6-Ethyl-2-(methylthio)pyrimidine-4-carboxylic acid)
856595-61-4 structure
Product Name:6-Ethyl-2-(methylthio)pyrimidine-4-carboxylic acid
CAS No:856595-61-4
MF:C8H10N2O2S
MW:198.242200374603
CID:2153528
Update Time:2023-08-05
6-Ethyl-2-(methylthio)pyrimidine-4-carboxylic acid Chemical and Physical Properties
Names and Identifiers
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- 6-ethyl-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
- IFGAPITXYAOSTR-UHFFFAOYSA-N
- 6-ethyl-2-(methylthio)pyrimidine-4-carboxylic acid
- 6-ethyl-2-methylsulfanyl-pyrimidine-4-carboxylic acid
- 6-Ethyl-2-(methylthio)pyrimidine-4-carboxylic acid
-
- Inchi： 1S/C8H10N2O2S/c1-3-5-4-6(7(11)12)10-8(9-5)13-2/h4H,3H2,1-2H3,(H,11,12)
- InChI Key： IFGAPITXYAOSTR-UHFFFAOYSA-N
- SMILES： S(C)C1=NC(C(=O)O)=CC(CC)=N1
Computed Properties
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 189
- Topological Polar Surface Area: 88.4
6-Ethyl-2-(methylthio)pyrimidine-4-carboxylic acid Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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