Cas no 76592-09-1 (4(1H)-Pyrimidinone, 2-(ethylthio)-5-nitro-)
76592-09-1 structure
Product Name:4(1H)-Pyrimidinone, 2-(ethylthio)-5-nitro-
CAS No:76592-09-1
MF:C6H7N3O3S
MW:201.203079462051
CID:537524
PubChem ID:54142974
Update Time:2025-04-19
4(1H)-Pyrimidinone, 2-(ethylthio)-5-nitro- Chemical and Physical Properties
Names and Identifiers
-
- 4(1H)-Pyrimidinone, 2-(ethylthio)-5-nitro-
- 2-ethylsulfanyl-5-nitro-1H-pyrimidin-6-one
- 76592-09-1
- 2-(Ethylthio)-5-nitropyrimidin-4(1H)-one
- SCHEMBL11186416
- DTXSID40709308
- 2-(Ethylsulfanyl)-5-nitropyrimidin-4(3H)-one
-
- Inchi： 1S/C6H7N3O3S/c1-2-13-6-7-3-4(9(11)12)5(10)8-6/h3H,2H2,1H3,(H,7,8,10)
- InChI Key： OCJIBKGDAGWHBA-UHFFFAOYSA-N
- SMILES： S(CC)C1=NC=C(C(N1)=O)[N+](=O)[O-]
Computed Properties
- Exact Mass: 201.02091
- Monoisotopic Mass: 201.02081227g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 305
- 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: 0.6
- Topological Polar Surface Area: 113?2
Experimental Properties
- PSA: 84.6
4(1H)-Pyrimidinone, 2-(ethylthio)-5-nitro- Related Literature
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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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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