2H-Thiopyran,tetrahydro- (1613-51-0)

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