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| CAS No.: | 5925-75-7 |
|---|---|
| Name: | METHYL THIOPROPIONATE |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C4H8OS |
| Molecular Weight: | 104.173 |
| Synonyms: | Propionicacid, thio-, S-methyl ester (6CI,7CI,8CI);S-Methyl thiopropionate; |
| Density: | 0.985 g/cm3 |
| Boiling Point: | 116.4 °C at 760 mmHg |
| Flash Point: | 22 °C |
| PSA: | 42.37000 |
| LogP: | 1.28600 |
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Specification
The S-Methyl thiopropionate, with CAS registry number 5925-75-7, has the systematic name of S-methyl propanethioate. Besides this, it is also called propanethioic acid, S-methyl ester. And the chemical formula of this chemical is C4H8OS.
Physical properties of S-Methyl thiopropionate: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 5.31; (6)ACD/BCF (pH 7.4): 5.31; (7)ACD/KOC (pH 5.5): 114.98; (8)ACD/KOC (pH 7.4): 114.98; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 28.6 cm3; (15)Molar Volume: 105.6 cm3; (16)Polarizability: 11.34×10-24cm3; (17)Surface Tension: 29.8 dyne/cm; (18)Enthalpy of Vaporization: 35.47 kJ/mol; (19)Vapour Pressure: 18.2 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(SC)CC
(2)InChI: InChI=1/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3
(3)InChIKey: AIILTVHCLAEMDA-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3
(5)Std. InChIKey: AIILTVHCLAEMDA-UHFFFAOYSA-N