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Basic Information
CAS No.: 1613-51-0
Name: Thiane
Article Data: 50
Molecular Structure:
Molecular Structure of 1613-51-0 (Thiane)
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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  • Casno:

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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