Acetic acid,2-(2-propen-1-ylthio)-, methyl ester CAS NO.72867-23-3

The Acetic acid,2-(2-propen-1-ylthio)-, methyl ester, with the CAS registry number 72867-23-3, has the systematic name of methyl (prop-2-en-1-ylsulfanyl)acetate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₆H₁₀O₂S.

The characteristics of Acetic acid,2-(2-propen-1-ylthio)-, methyl ester are as followings: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.73; (5)ACD/BCF (pH 5.5): 12.23; (6)ACD/BCF (pH 7.4): 12.23; (7)ACD/KOC (pH 5.5): 208.98; (8)ACD/KOC (pH 7.4): 208.98; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 51.6 Å²; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 39.34 cm³; (15)Molar Volume: 140.1 cm³; (16)Polarizability: 15.59×10^-24cm³; (17)Surface Tension: 32.7 dyne/cm; (18)Density: 1.043 g/cm³; (19)Flash Point: 71.3 °C; (20)Enthalpy of Vaporization: 42.04 kJ/mol; (21)Boiling Point: 184.1 °C at 760 mmHg; (22)Vapour Pressure: 0.744 mmHg at 25°C. 

Preparation of Acetic acid,2-(2-propen-1-ylthio)-, methyl ester: This chemical can be prepared by mercaptoacetic acid methyl ester and 3-bromo-propene. And the yield is about 83%. 

Uses of Acetic acid,2-(2-propen-1-ylthio)-, methyl ester: It can react with propynoic acid methyl ester to produce 2-methoxycarbonylmethylsulfanylmethylene-pent-4-enoic acid methyl ester. This reaction will need catalyst ZnCl₂. The reaction time is 2 hours with temperature of 25°C, and the yield is about 80%.     

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)CSC\C=C
(2)InChI: InChI=1/C6H10O2S/c1-3-4-9-5-6(7)8-2/h3H,1,4-5H2,2H3
(3)InChIKey: XUIRWMWZYBMPQC-UHFFFAOYAW

The Acetic acid,2-(2-propen-1-ylthio)-, methyl ester, with the CAS registry number 72867-23-3, has the systematic name of methyl (prop-2-en-1-ylsulfanyl)acetate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₆H₁₀O₂S.

The characteristics of Acetic acid,2-(2-propen-1-ylthio)-, methyl ester are as followings: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.73; (5)ACD/BCF (pH 5.5): 12.23; (6)ACD/BCF (pH 7.4): 12.23; (7)ACD/KOC (pH 5.5): 208.98; (8)ACD/KOC (pH 7.4): 208.98; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 51.6 Å²; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 39.34 cm³; (15)Molar Volume: 140.1 cm³; (16)Polarizability: 15.59×10^-24cm³; (17)Surface Tension: 32.7 dyne/cm; (18)Density: 1.043 g/cm³; (19)Flash Point: 71.3 °C; (20)Enthalpy of Vaporization: 42.04 kJ/mol; (21)Boiling Point: 184.1 °C at 760 mmHg; (22)Vapour Pressure: 0.744 mmHg at 25°C. 

Preparation of Acetic acid,2-(2-propen-1-ylthio)-, methyl ester: This chemical can be prepared by mercaptoacetic acid methyl ester and 3-bromo-propene. And the yield is about 83%. 

Uses of Acetic acid,2-(2-propen-1-ylthio)-, methyl ester: It can react with propynoic acid methyl ester to produce 2-methoxycarbonylmethylsulfanylmethylene-pent-4-enoic acid methyl ester. This reaction will need catalyst ZnCl₂. The reaction time is 2 hours with temperature of 25°C, and the yield is about 80%.     

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)CSC\C=C
(2)InChI: InChI=1/C6H10O2S/c1-3-4-9-5-6(7)8-2/h3H,1,4-5H2,2H3
(3)InChIKey: XUIRWMWZYBMPQC-UHFFFAOYAW