Ethanethioic acid,S-(2,5-dimethyl-3-furanyl) ester (55764-22-2)

The S-(2,5-Dimethyl-3-furyl) thioacetate is an organic compound with the formula C₈H₁₀O₂S. The IUPAC name of this chemical is S-(2,5-dimethylfuran-3-yl) ethanethioate. With the CAS registry number 55764-22-2, it is also named as ethanethioic acid, S-(2,5-dimethyl-3-furanyl) ester.

Physical properties about S-(2,5-Dimethyl-3-furyl) thioacetate are: (1)ACD/LogP: 2.31; (2)ACD/LogD (pH 5.5): 2.31; (3)ACD/LogD (pH 7.4): 2.31; (4)ACD/BCF (pH 5.5): 33.62; (5)ACD/BCF (pH 7.4): 33.62; (6)ACD/KOC (pH 5.5): 430.91; (7)ACD/KOC (pH 7.4): 430.91; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 55.51 Å²; (11)Index of Refraction: 1.53; (12)Molar Refractivity: 45.86 cm³; (13)Molar Volume: 148.2 cm³; (14)Polarizability: 18.18×10^-24cm³; (15)Surface Tension: 40 dyne/cm; (16)Density: 1.14 g/cm³; (17)Flash Point: 92.1 °C; (18)Enthalpy of Vaporization: 46.53 kJ/mol; (19)Boiling Point: 228.7 °C at 760 mmHg; (20)Vapour Pressure: 0.0725 mmHg at 25°C. 

Preparation: this chemical can be prepared by thioacetic acid and 5-hydroxy-hex-3-yn-2-one. This reaction will need reagent H2SO4, solvent H₂O and CH₂Cl₂. The reaction time is 2 houes by heating. The yield is about 48%.

Uses of S-(2,5-Dimethyl-3-furyl) thioacetate: it can be used to produce 3,3'-dithiobis(2,5-dimethylfuran) and 2,5-dimethylfuran-3-thiol by heating. It will need reagent aq. NaOH and solvent H₂O  with reaction time of 1 hour. The yield is about 84%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Sc1cc(oc1C)C)C
(2)InChI: InChI=1/C8H10O2S/c1-5-4-8(6(2)10-5)11-7(3)9/h4H,1-3H3
(3)InChIKey: LULNJORVPBVGRB-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C8H10O2S/c1-5-4-8(6(2)10-5)11-7(3)9/h4H,1-3H3
(5)Std. InChIKey: LULNJORVPBVGRB-UHFFFAOYSA-N