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| CAS No.: | 85769-88-6 |
|---|---|
| Name: | 2-ethyl-5-methyl-2H-1,2,4,6-thiatriazin-3(4H)-one 1,1-dioxide |
| Molecular Structure: | |
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| Formula: | C5H9N3O3S |
| Molecular Weight: | 191.211 |
| Synonyms: | 2H-1,2,4,6-Thiatriazin-3(4H)-one,2-ethyl-5-methyl-, 1,1-dioxide (9CI);2-Ethyl-5-methyl-2H-1,2,4,6-thiatriazin-3(4H)-one 1,1-dioxide;2-Ethyl-5-methyl-1,1-dioxo-4H-1,2,4,6-thiatriazin-3-one; |
| Density: | 1.58 g/cm3 |
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Specification
The 2H-1,2,4,6-Thiatriazin-3(6H)-one,2-ethyl-5-methyl-, 1,1-dioxide, with the CAS registry number 85769-88-6, is also known as 2-Ethyl-5-methyl-2H-1,2,4,6-thiatriazin-3(4H)-one 1,1-dioxide. This chemical's molecular formula is C5H9N3O3S and molecular weight is 191.21. What's more, its IUPAC name is 2-ethyl-5-methyl-1,1-dioxo-4H-1,2,4,6-thiatriazin-3-one.
Physical properties of 2H-1,2,4,6-Thiatriazin-3(6H)-one,2-ethyl-5-methyl-, 1,1-dioxide are: (1)ACD/LogP: -2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.19; (4)ACD/LogD (pH 7.4): -4.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 78.43 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 43.33 cm3; (15)Molar Volume: 120.5 cm3; (16)Polarizability: 17.17×10-24cm3; (17)Surface Tension: 61.7 dyne/cm; (18)Density: 1.58 g/cm3.
Uses of 2H-1,2,4,6-Thiatriazin-3(6H)-one,2-ethyl-5-methyl-, 1,1-dioxide: it can be used to produce 3-Chlor-2-ethyl-5-methyl-2H-1,2,4,6-thiatriazin-1,1-dioxid from room temperature to 110 °C. It will need reagent PCl5 and solvent POCl3 with the reaction time of 30 min. The yield is about 93%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCN1C(=O)NC(=NS1(=O)=O)C
(2)InChI: InChI=1S/C5H9N3O3S/c1-3-8-5(9)6-4(2)7-12(8,10)11/h3H2,1-2H3,(H,6,7,9)
(3)InChIKey: CZZCERADZLWGSW-UHFFFAOYSA-N