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| CAS No.: | 17396-35-9 |
|---|---|
| Name: | 1,1-Dioxo-tetrahydro-thiopyran-4-one |
| Article Data: | 24 |
| Molecular Structure: | |
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| Formula: | C5H8O3S |
| Molecular Weight: | 148.183 |
| Synonyms: | 1,1-Dioxotetrahydro-2H-thiopyran-4-one;1,1-Dioxotetrahydrothiopyran-4-one;4-Tetrahydrothiopyranone 1,1-dioxide;4-Thiacyclohexanonedioxide;NSC 95668;Tetrahydro-4H-thiopyran-4-one 1,1-dioxide;Tetrahydrothiopyran-4-oneS,S-dioxide; |
| EINECS: | 214-015-7 |
| Density: | 1.353 g/cm3 |
| Melting Point: | 170.0 to 174.0 °C |
| Boiling Point: | 385.176 °C at 760 mmHg |
| Flash Point: | 265.66 °C |
| Risk Codes: | 43 |
| Safety: | 36/37 |
| PSA: | 59.59000 |
| LogP: | 0.84490 |
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Specification
The Tetrahydrothiopyran-4-one is an organic compound with the formula C5H8O3S. The IUPAC name of this chemical is 1,1-dioxothian-4-one. With the CAS registry number 17396-35-9, it is also named as Tetrahydrothiopyran-4-one S,S-dioxide. Additionally, it should be avoided direct sunshine.
The other characteristics of this product can be summarized as: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 3.802; (4)ACD/KOC (pH 7.4): 3.802; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0 ; (8)Index of Refraction: 1.498; (9)Molar Refractivity: 32.084 cm3; (10)Molar Volume: 109.525 cm3; (11)Polarizability: 12.719×10-24 cm3; (12)Surface Tension: 46.149 dyne/cm; (13)Flash Point: 265.66 °C; (14)Enthalpy of Vaporization: 63.395 kJ/mol; (15)Boiling Point: 385.176 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C; (17)Tautomer Count: 2; (18)Exact Mass: 148.019415; (19)MonoIsotopic Mass: 148.019415; (20)Topological Polar Surface Area: 59.6; (21)Heavy Atom Count: 9; (22)Complexity: 193.
Preparation of Tetrahydrothiopyran-4-one: It can be obtained by tetrahydro-thiopyran-4-one. This reaction needs reagent acetic acid and aqueous hydrogen peroxide.
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Uses of Tetrahydrothiopyran-4-one: It can react with benzaldehyde to get 3,5-dibenzylidene-1,1-dioxo-tetrahydro-1l6-thiopyran-4-one. This reaction needs reagent conc. HCl and solvent ethanol by heating. The yield is 82 %.
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People can use the following data to convert to the molecule structure.
1. SMILES:C1CS(=O)(=O)CCC1=O
2. InChI:InChI=1/C5H8O3S/c6-5-1-3-9(7,8)4-2-5/h1-4H2
3. InChIKey:XFMQGQAAHOGFQS-UHFFFAOYAT