-
Name
dimethyl 2,2'-thiobisacetate
- EINECS 240-135-4
- CAS No. 16002-29-2
- Article Data22
- CAS DataBase
- Density 1.199 g/cm3
- Solubility
- Melting Point 223-225 °C
- Formula C6H10O4S
- Boiling Point 224.5 °C at 760 mmHg
- Molecular Weight 178.209
- Flash Point 95 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Aceticacid, 2,2'-thiobis-, dimethyl ester (9CI);Acetic acid, thiodi-, dimethyl ester(7CI,8CI);Dimethyl thiodiacetate;Dimethyl thiodiglycolate;
- PSA 103.20000
- LogP 0.71380
Dimethyl 2,2'-thiobisacetate Specification
The IUPAC name of Dimethyl 2,2'-thiobisacetate is methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate. With the CAS registry number 16002-29-2, it is also named as Acetic acid,2,2'-thiobis-, 1,1'-dimethyl ester. The product's molecular formula is C6H10O4S and its molecular weight is 178.21.
The other characteristics of Dimethyl 2,2'-thiobisacetate can be summarized as: (1)EINECS: 240-135-4; (2)ACD/LogP: 1.25; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.25; (5)ACD/LogD (pH 7.4): 1.25; (6)ACD/BCF (pH 5.5): 5.23; (7)ACD/BCF (pH 7.4): 5.23; (8)ACD/KOC (pH 5.5): 113.69; (9)ACD/KOC (pH 7.4): 113.69; (10)H bond acceptors: 4; (11)H bond donors: 0; (12)Freely Rotating Bonds: 6; (13)Polar Surface Area: 77.9 Å2; (14)Index of Refraction: 1.469; (15)Molar Refractivity: 41.39 cm3; (16)Molar Volume: 148.5 cm3; (17)Polarizability: 16.4×10-24cm3; (18)Surface Tension: 38.9 dyne/cm; (19)Density: 1.199 g/cm3; (20)Flash Point: 95 °C; (21)Enthalpy of Vaporization: 46.1 kJ/mol; (22)Boiling Point: 224.5 °C at 760 mmHg; (23)Vapour Pressure: 0.0908 mmHg at 25 °C; (24)Melting Point: 223-225 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OC)CSCC(=O)OC
(2)InChI:InChI=1/C6H10O4S/c1-9-5(7)3-11-4-6(8)10-2/h3-4H2,1-2H3
(3)InChIKey:ZQUQLLPRRJVUES-UHFFFAOYAN
(4)Std. InChI:InChI=1S/C6H10O4S/c1-9-5(7)3-11-4-6(8)10-2/h3-4H2,1-2H3
(5)Std. InChIKey:ZQUQLLPRRJVUES-UHFFFAOYSA-N
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