Carbonodithioic acid,O,S-diethyl ester (623-79-0)

The O,S-Diethyl dithiocarbonate, with the CAS registry number 623-79-0 and EINECS registry number 210-813-4, has the IUPAC name of O-ethyl ethylsulfanylmethanethioate. And the molecular formula of the chemical is C₅H₁₀OS₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 55.62; (6)ACD/BCF (pH 7.4): 55.62; (7)ACD/KOC (pH 5.5): 617.78; (8)ACD/KOC (pH 7.4): 617.78; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 66.62 Å²; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 42.24 cm³; (15)Molar Volume: 136.3 cm³; (16)Polarizability: 16.74×10^-24cm³; (17)Surface Tension: 42.3 dyne/cm; (18)Density: 1.101 g/cm³; (19)Flash Point: 74.8 °C; (20)Enthalpy of Vaporization: 41.84 kJ/mol; (21)Boiling Point: 200 °C at 760 mmHg; (22)Vapour Pressure: 0.469 mmHg at 25°C.    

Preparation of O,S-Diethyl dithiocarbonate: This chemical can be prepared by 1,2,m-trithio-dicarbonic acid O,O'-diethyl ester. The reaction will need reagent toluene. The reaction time is 5 minutes with heating.

Uses of O,S-Diethyl dithiocarbonate: It can be used to produce dithiocarbonic acid S,S'-diethyl ester. This reaction will need reagent Aliquat 336. The reaction time is 1 hour with temperature of 100°C, and the yield is about 85%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C(OCC)SCC
(2)InChI: InChI=1/C5H10OS2/c1-3-6-5(7)8-4-2/h3-4H2,1-2H3
(3)InChIKey: JGZZEAPGGFAOAY-UHFFFAOYAU