84803-47-4

The CAS registry number of Dimethyl 2-(2-phenylsulfanylethyl)propanedioate is 84803-47-4. This chemical is also named as [2-(Phenylthio)ethyl]propanedioic acid dimethyl ester. Its EINECS registry number is 284-172-4. In addition, its molecular formula is C₁₃H₁₆O₄S and molecular weight is 268.32874. Its systematic name and IUPAC name are the same which is called Dimethyl 2-(2-phenylsulfanylethyl)propanedioate.

Physical properties about Dimethyl 2-(2-phenylsulfanylethyl)propanedioate are: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 57.13; (6)ACD/BCF (pH 7.4): 57.13; (7)ACD/KOC (pH 5.5): 629.77; (8)ACD/KOC (pH 7.4): 629.76; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Index of Refraction: 1.538; (13)Molar Refractivity: 70.87 cm³; (14)Molar Volume: 226.2 cm³; (15)Surface Tension: 44.8 dyne/cm; (16)Density: 1.18 g/cm³; (17)Flash Point: 174.4 °C; (18)Enthalpy of Vaporization: 61.87 kJ/mol; (19)Boiling Point: 371.7 °C at 760 mmHg.

Preparation: this chemical can be prepared by malonic acid dimethyl ester and (2-bromo-ethyl)-phenyl sulfide. This reaction will need reagent sodium and solvent methanol. The reaction time is 5 hours by heating. The yield is about 53 %.

Uses of Dimethyl 2-(2-phenylsulfanylethyl)propanedioate: it can be used to produce 2-(2-phenylsulfanyl-ethyl)-propane-1,3-diol. This reaction can divide into two steps. It will need reagent NaBH₄ at temperature of 0 °C, with the reaction time of 0.5 hour. In the second step it will need reagent 30 percent HCl at temperature of 10 °C, with the reaction time of 0.5 hour. The hole reaction will need solvent ethanol. The yield is about 36 %.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)C(CCSc1ccccc1)C(=O)OC
(2)InChI: InChI=1/C13H16O4S/c1-16-12(14)11(13(15)17-2)8-9-18-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
(3)InChIKey: SRAYJSYVBOONEG-UHFFFAOYAU