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| CAS No.: | 1613-51-0 |
|---|---|
| Name: | Thiane |
| Article Data: | 50 |
| Molecular Structure: | |
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| Formula: | C5H10S |
| Molecular Weight: | 102.2 |
| Synonyms: | Thiapyran,tetrahydro- (4CI);Thiopyran, tetrahydro- (6CI);NSC 9459;Pentamethylenesulfide;Penthiophane;Tetrahydro-2H-thiopyran;Tetrahydrothiapyran;Tetrahydrothiopyran;Thiacyclohexane;Thiane; |
| EINECS: | 216-561-1 |
| Density: | 0.964 g/cm3 |
| Melting Point: | 18.99°C |
| Boiling Point: | 141.7 °C at 760 mmHg |
| Flash Point: | 21.1 °C |
| Solubility: | Not miscible or difficult to mix in water. |
| Appearance: | Colorless clear liquid |
| Hazard Symbols: | R10:Flammable.; |
| Risk Codes: | 10 |
| Safety: | 16-23-24/25 |
| PSA: | 25.30000 |
| LogP: | 1.90350 |
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Specification
The Thiane, with the cas registry number 1613-51-0, has the systematic name of tetrahydro-2H-thiopyran. And the molecular formula of the chemical is C5H10S.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 16.38; (6)ACD/BCF (pH 7.4): 16.38; (7)ACD/KOC (pH 5.5): 257.57; (8)ACD/KOC (pH 7.4): 257.57; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 31.22 cm3; (15)Molar Volume: 105.9 cm3; (16)Polarizability: 12.37×10-24cm3; (17)Surface Tension: 33.9 dyne/cm; (18)Density: 0.964 g/cm3; (19)Flash Point: 21.1 °C; (20)Enthalpy of Vaporization: 36.32 kJ/mol; (21)Boiling Point: 141.7 °C at 760 mmHg; (22)Vapour Pressure: 7.24 mmHg at 25°C.
Preparation: This chemical can be prepared by 5-mercapto-pentan-1-ol. The reaction will need reagent 2,2,2-triphenyl-4,5-(2',2''-biphenyleno)-1,3,2-dioxyphospholane.The yield is about 16%.
Uses of Thiane: It can produce tetrahydro-thiopyran 1-oxide. This reaction will need reagent Ca(OCl)2, moist Alumina, and the menstruum CH2Cl2. The reaction time is 20 min with temperature of 20°C, and the yield is about 72%.
You should be cautious while dealing with this chemical. Being a kind of flammable chemical, you had better keep away from sources of ignition, do not smoking there, do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) and avoid contact with skin and eyes.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S1CCCCC1
(2)InChI: InChI=1/C5H10S/c1-2-4-6-5-3-1/h1-5H2
(3)InChIKey: YPWFISCTZQNZAU-UHFFFAOYAV