(ETHYLTHIO)ACETONE

The 2-Propanone,1-(ethylthio)-, with CAS registry number 20996-62-7, belongs to the following product category: Acetylgroup. It has the systematic name of 1-(ethylsulfanyl)propan-2-one. This chemical is flammable. When use it, do not breathe vapour and avoid contact with skin and eyes. What's more, its EINECS is 244-143-9.

Physical properties of 2-Propanone,1-(ethylthio)-: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 3.51; (6)ACD/BCF (pH 7.4): 3.51; (7)ACD/KOC (pH 5.5): 85.43; (8)ACD/KOC (pH 7.4): 85.43; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.37 Å²; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 33.23 cm³; (15)Molar Volume: 122.1 cm³; (16)Polarizability: 13.17×10^-24cm³; (17)Surface Tension: 30.3 dyne/cm; (18)Density: 0.967 g/cm³; (19)Flash Point: 50.5 °C; (20)Enthalpy of Vaporization: 39.76 kJ/mol; (21)Boiling Point: 161 °C at 760 mmHg; (22)Vapour Pressure: 2.32 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-ethylsulfanyl-2-methoxy-propene. This reaction will need reagent 10% HCl and solvent tetrahydrofuran. The yield is about 90%.

Uses of 2-Propanone,1-(ethylthio)-: it can be used to produce 1-(ethylsulfinyl)-2-propanone. This reaction will need reagents chloroperoxidase from Caldariomyces fumago, H₂O₂, aq. citrate buffer. The reaction time is 1 hour(s) with reaction temperature of 15 ℃. The yield is about 100%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)CSCC
(2)InChI: InChI=1/C5H10OS/c1-3-7-4-5(2)6/h3-4H2,1-2H3
(3)InChIKey: ZKDXKBIOEVBFGV-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C5H10OS/c1-3-7-4-5(2)6/h3-4H2,1-2H3
(5)Std. InChIKey: ZKDXKBIOEVBFGV-UHFFFAOYSA-N