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CAS No.: | 26486-14-6 |
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Name: | S-(4,5-dihydro-2-methyl-3-furyl) ethanethioate |
Molecular Structure: | |
Formula: | C7H10O2S |
Molecular Weight: | 158.22 |
Synonyms: | Aceticacid, thio-, S-(4,5-dihydro-2-methyl-3-furyl) ester (8CI);3-Furanthiol,4,5-dihydro-2-methyl-, acetate (8CI); |
EINECS: | 247-731-3 |
Density: | 1.16 g/cm3 |
Boiling Point: | 212.909 °C at 760 mmHg |
Flash Point: | 89.822 °C |
PSA: | 51.60000 |
LogP: | 1.91790 |
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The Ethanethioic acid,S-(4,5-dihydro-2-methyl-3-furanyl) ester, with CAS registry number 26486-14-6, has the systematic name of S-(2-methyl-4,5-dihydrofuran-3-yl) ethanethioate. Besides this, it is also called ethanethioic acid, S-(4,5-dihydro-2-methyl-3-furanyl) ester. What's more, its EINECS is 247-731-3.
Physical properties of Ethanethioic acid,S-(4,5-dihydro-2-methyl-3-furanyl) ester: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.69; (4)ACD/LogD (pH 7.4): 1.69; (5)ACD/BCF (pH 5.5): 11.43; (6)ACD/BCF (pH 7.4): 11.43; (7)ACD/KOC (pH 5.5): 199.08; (8)ACD/KOC (pH 7.4): 199.08; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 41.73 cm3; (15)Molar Volume: 136.3 cm3; (16)Polarizability: 16.54×10-24cm3; (17)Surface Tension: 38.1 dyne/cm; (18)Enthalpy of Vaporization: 44.92 kJ/mol; (19)Vapour Pressure: 0.169 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC=1OCCC=1SC(=O)C
(2)InChI: InChI=1/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3
(3)InChIKey: YDYAMYYOQBGPRX-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3
(5)Std. InChIKey: YDYAMYYOQBGPRX-UHFFFAOYSA-N