Cas no 89943-45-3 ( )
structure
Product Name:
CAS No:89943-45-3
MF:C7H10N2O2S
MW:186.231500148773
CID:994449
PubChem ID:352844
Update Time:2025-04-20
Chemical and Physical Properties
Names and Identifiers
-
- 5-(2-hydroxyethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
- SCHEMBL11421113
- 89943-45-3
- NSC-528410
- DTXSID50326449
- NSC528410
- 5-(2-hydroxyethyl)-2-methylsulfanyl-3H-pyrimidin-4-one
- DS-005573
-
-
- Inchi： 1S/C7H10N2O2S/c1-12-7-8-4-5(2-3-10)6(11)9-7/h4,10H,2-3H2,1H3,(H,8,9,11)
- InChI Key： XQBLBLYXPNVLMI-UHFFFAOYSA-N
- SMILES： S(C)C1=NC=C(C(N1)=O)CCO
Computed Properties
- Exact Mass: 186.046
- Monoisotopic Mass: 186.046
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 248
- 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: -0.2
- Topological Polar Surface Area: 87?2
Experimental Properties
- Density: 1.38
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- Refractive Index: 1.628
- PSA: 91.28000
- LogP: 0.02660
Related Literature
-
Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
-
M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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