Cas no 20029-34-9 ( )
structure
Product Name:
CAS No:20029-34-9
MF:C4H5N3NaO2S
MW:182.156169652939
CID:908879
PubChem ID:54610081
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- sodium,2-methyl-6-sulfanylidene-1,2,4-triazinane-3,5-dione
- NSC107685
- NSC-107685
- 20029-34-9
- DTXSID70715098
- sodium;2-methyl-6-sulfanylidene-1,2,4-triazinane-3,5-dione
-
-
- Inchi： 1S/C4H5N3O2S.Na/c1-7-4(9)5-2(8)3(10)6-7;/h1H3,(H,6,10)(H,5,8,9);/q;+1
- InChI Key： WPOXWZZQUIERJT-UHFFFAOYSA-N
- SMILES： S=C1C(NC(N(C)N1)=O)=O.[Na+]
Computed Properties
- Exact Mass: 159.01035
- Monoisotopic Mass: 182.00001687g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 0
- Complexity: 215
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 93.5?2
Experimental Properties
- PSA: 61.44
- LogP: -0.86880
Related Literature
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
-
Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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