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Basic Information
CAS No.: 13639-54-8
Name: 1-Thio-beta-D-glucopyranose 2,3,4,6-tetraacetate 1-(O-ethylcarbonodithioate)
Article Data: 3
Molecular Structure:
Molecular Structure of 13639-54-8 (1-Thio-beta-D-glucopyranose 2,3,4,6-tetraacetate 1-(O-ethylcarbonodithioate))
Formula: C17H24O10S2
Molecular Weight: 452.504
Synonyms: Glucopyranose,1-thio-, 2,3,4,6-tetraacetate 1-(O-ethyl dithiocarbonate), b-D- (8CI);Glucopyranose,1-thio-, 2,3,4,6-tetraacetate 1-(ethylxanthate) (7CI);Carbonic acid, dithio-,O-ethyl S-b-D-glucopyranosyl estertetraacetate;NSC 66060;
Density: 1.34
Melting Point: 88-890C
Boiling Point: 514.3 °C at 760 mmHg
Flash Point: 264.8 °C
PSA: 181.05000
LogP: 1.12410
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Specification

The 1-Thio-beta-D-glucopyranose 2,3,4,6-tetraacetate 1-(O-ethylcarbonodithioate), with the CAS registry number 13639-54-8, has the systematic name of 2,3,4,6-tetra-O-acetyl-1-S-(ethoxycarbothioyl)-1-thiohexopyranose. It belongs to the product category of Carbohydrates. And the molecular formula of the chemical is C17H24O10S2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 10; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 13; (6)Polar Surface Area: 181.05 Å2; (7)Index of Refraction: 1.535; (8)Molar Refractivity: 104.64 cm3; (9)Molar Volume: 336 cm3; (10)Polarizability: 41.48×10-24cm3; (11)Surface Tension: 54.4 dyne/cm; (12)Density: 1.34 g/cm3; (13)Flash Point: 264.8 °C; (14)Enthalpy of Vaporization: 78.59 kJ/mol; (15)Boiling Point: 514.3 °C at 760 mmHg; (16)Vapour Pressure: 1.1E-10 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C(SC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C)OCC
(2)InChI: InChI=1/C17H24O10S2/c1-6-22-17(28)29-16-15(26-11(5)21)14(25-10(4)20)13(24-9(3)19)12(27-16)7-23-8(2)18/h12-16H,6-7H2,1-5H3
(3)InChIKey: GYORARISFGRNMU-UHFFFAOYAG