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| CAS No.: | 56245-60-4 |
|---|---|
| Name: | ETHYL-BETA-D-THIOGALACTOPYRANOSIDE |
| Article Data: | 82 |
| Molecular Structure: | |
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| Formula: | C8H16O5S |
| Molecular Weight: | 224.278 |
| Synonyms: | Galactopyranoside,ethyl 1-thio-, β-D-(6CI,7CI);Ethyl 1-deoxy-1-thio-β-D-galactopyranoside;Ethyl 1-thio-β-D-galactopyranoside;ethyl 1-thio-β-D-galactopyranoside; |
| EINECS: | 813-402-3 |
| Density: | 1.437 g/cm3 |
| Melting Point: | 119-120oC |
| Boiling Point: | 440.767 °C at 760 mmHg |
| Flash Point: | 220.368 °C |
| PSA: | 115.45000 |
| LogP: | -1.46060 |
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Specification
The β-D-Galactopyranoside, ethyl1-thio-, with the CAS registry number 56245-60-4, has the systematic name of ethyl 1-thio-β-D-galactopyranoside. It belongs to the product category of Carbohydrates. And the molecular formula of the chemical is C8H16O5S. What's more, it should be stored at -20°C.
The characteristics of β-D-Galactopyranoside, ethyl1-thio- are as followings: (1)ACD/LogP: -1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4; (8)ACD/KOC (pH 7.4): 4; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 115.45 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 52.825 cm3; (15)Molar Volume: 156.092 cm3; (16)Polarizability: 20.941×10-24cm3; (17)Surface Tension: 69.964 dyne/cm; (18)Density: 1.437 g/cm3; (19)Flash Point: 220.368 °C; (20)Enthalpy of Vaporization: 80.555 kJ/mol; (21)Boiling Point: 440.767 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S(CC)[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO
(2)InChI: InChI=1/C8H16O5S/c1-2-14-8-7(12)6(11)5(10)4(3-9)13-8/h4-12H,2-3H2,1H3/t4-,5+,6+,7-,8+/m1/s1
(3)InChIKey: CHAHFVCHPSPXOE-HNEXDWKRBN