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61145-33-3

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Basic Information
CAS No.: 61145-33-3
Name: Cyanomethyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
Article Data: 3
Molecular Structure:
Molecular Structure of 61145-33-3 (Cyanomethyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside)
Formula: C16H21NO9S
Molecular Weight: 403.41
Synonyms: [3,4,5-triacetyloxy-6-(cyanomethylsulfanyl)oxan-2-yl]methyl acetate
EINECS: 604-604-1
Density: 1.33 g/cm3
Melting Point: 95-97 °C
Boiling Point: 493.4 °C at 760 mmHg
Flash Point: 252.2 °C
Appearance: white solid
Safety: 24/25
PSA: 163.52000
LogP: 0.32628
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Specification

The Cyanomethyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside, with the CAS registry number 61145-33-3, belongs to the product categories of 13C & 2H Sugars; Carbohydrates & Derivatives; Carbohydrates; Carbohydrates A to; Carbohydrates A-CBiochemicals and Reagents; Monosaccharide. This chemical's molecular formula is C16H21NO9S and molecular weight is 403.40. Its systematic name is called [(2,3,4,6-tetra-O-acetylhexopyranosyl)thio]acetonitrile. This chemical is white solid with a pink tinge. The nitrile of the cyanomethyl group can be converted to a methyl imidate group by treatment with sodium methoxide or HCl which can be used to attach the sugar to a protein

Physical properties of Cyanomethyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 10; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 11; (6)Index of Refraction: 1.514; (7)Molar Refractivity: 91.1 cm3; (8)Molar Volume: 302.5 cm3; (9)Surface Tension: 52.7 dyne/cm; (10)Density: 1.33 g/cm3; (11)Flash Point: 252.2 °C; (12)Enthalpy of Vaporization: 76.05 kJ/mol; (13)Boiling Point: 493.4 °C at 760 mmHg; (14)Vapour Pressure: 7.08E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC1OC(SCC#N)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C
(2)InChI: InChI=1/C16H21NO9S/c1-8(18)22-7-12-13(23-9(2)19)14(24-10(3)20)15(25-11(4)21)16(26-12)27-6-5-17/h12-16H,6-7H2,1-4H3
(3)InChIKey: ZNQCXCWNORCJGV-UHFFFAOYAS