1,1-Dioxo-tetrahydro-thiopyran-4-one
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1,1-Dioxo-tetrahydro-thiopyran-4-one
structure -
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CAS No:
17396-35-9
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Formula:
C5H8O3S
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Chemical Name:
1,1-Dioxo-tetrahydro-thiopyran-4-one
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Synonyms:
1,1-Dioxo-tetrahydro-thiopyran-4-one;1,1-DIOXO-TETRAHYDRO-1LAMBDA*6*-THIOPYRAN-4-ONE;4-Oxotetrahydro-2H-thiopyran 1,1-dioxide;Tetrahydro-4-oxo-4H-thiopyran 1,1-dioxide;4-Tetrahydrothiopyranone 1,1-dioxide;Tetrahydrothiopyran-4-one 1,1-dioxide;Tetrahydrothiopyran-4-one S,S-dioxide;4-Thiacyclohexanonedioxide
- Categories:
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CAS No:
1,1-Dioxo-tetrahydro-thiopyran-4-one Basic Attributes
148.18022
148.019409
95668
DTXSID60294266
2934999090
Characteristics
59.6
-0.9
1.352±0.06 g/cm3(Predicted)
170.0 to 174.0 °C
385.2±35.0 °C(Predicted)
265.7±18.6 °C
1.498
0mmHg at 25°C
Safety Information
IRRITANT
43
36/37
P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, P501
H302
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
1,1-Dioxo-tetrahydro-thiopyran-4-one Use and Manufacturing
tetrahydro-4H-thiopyran-4-one 1, 1-dioxide; To a solution of tetrahydro-4H-thiopyran-4-one (2.65 g) in ethyl acetate (25 mL) was added peracetic acid (32percent acetic acid solution, 13 g) over 1 hr at room temperature. The reaction solution was stirred at the same temperature for 1 hr, and cooled to 0°C. The precipitate was collected by filtration, washed with ethyl acetate (cooled to 0°C in advance), and dried under reduced pressure to give the title compound (3.01 g, yield 89percent) as white crystals. A solution of m-chloroperbenzoic acid (1.859 g, 10. 8 mmol) in ethyl acetate (13 ml) was added dropwise to a solution of tetrahydrothiopyran-4-one (0.500 g, 4.30 mmol) in ethyl acetate (5 ml) at such a rate that no reflux was caused by heat generation. The resulting mixture was stirred overnight. The solution thus obtained was cooled on an ice bath and the solid precipitated was collected by filtration. The precipitate on a filter was washed with cold ethyl acetate and then dried under reduced pressure to obtain 1, 1-dioxidetetrahydro-2H-thiopyran-4-one (0.430 g, 67percent).To a solution of ketone 16 (0.50 g, 4.304 mmol) in methanol (40 mL) 30percent aqueous solution of hydrogen peroxide (1.67 g, 17.21 mmol) was slowly added dropwise with the cooling in ice bath for 1 hour (the temperature of reaction mixture should not exceed 20 1-(1, 1-dioxo-tetrahydro-2H-thiopyran-4-yl)-3-(4-(trifluoromethyl)phenyl)urea (4); To a solution of dihydro-2H-thiopyran-4(3H)-one 4.1 (1.50 g, 12.9 mmol) in acetic acid was added H1, 1-Dioxotetrahydrothiopyran-4-one. To a stirred solution of compound 4.2 (0.15 g, 1.03 mmol) in ethanol was added NaOH and 50% hydroxylamine, and the resulting mixture was heated to 80 C. for 1 h. The progress of the reaction was monitored by TLC. Upon completion of the reaction, ethanol was evaporated, and the resulting residue was extracted with 10% methanol in dichloromethane. The combined organic extracts were washed with water, dried over sodium sulfate and the solvent removed in vacuo to give compound 4.3 (0.14 g, 84.8%).
Computed Properties
Molecular Weight:148.18
XLogP3:-0.9
Hydrogen Bond Acceptor Count:3
Exact Mass:148.01941529
Monoisotopic Mass:148.01941529
Topological Polar Surface Area:59.6
Heavy Atom Count:9
Complexity:193
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1,1-Dioxo-tetrahydro-thiopyran-4-one
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