2,3,4,6-TETRA-O-ACETYL-BETA-D-GLUCOPYRANOSYL ISOTHIOCYANATE

The 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate, with the CAS registry number 14152-97-7, is also known as beta-D-Glucopyranosylamine, N-carbonothioyl-, 2,3,4,6-tetraacetate. It belongs to the product categories of Pharmacetical; Amino Group Labeling Reagents for HPLC; Analytical Chemistry; Biochemistry; e.e. Determination (HPLC Labeling Reagents); Enantiomer Excess & Absolute Configuration Determination; Glucose; Glycosides; HPLC Labeling Reagents; O-Substituted Sugars; Sugars; UV Detection (HPLC Labeling Reagents); Carbohydrates. This chemical's molecular formula is C₁₅H₁₉NO₉S and formula weight is 389.38. What's more, its IUPAC name is called [(2R,3R,4S,5R,6R)-3,4,5-Triacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate.

Physical properties about this chemical are: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 42.28; (6)ACD/BCF (pH 7.4): 42.28; (7)ACD/KOC (pH 5.5): 507.71; (8)ACD/KOC (pH 7.4): 507.71; (9)#H bond acceptors: 10; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 158.88 Å²; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 89.11 cm³; (15)Molar Volume: 277 cm³; (16)Surface Tension: 44.5 dyne/cm; (17)Density: 1.4 g/cm³; (18)Flash Point: 237.8 °C; (19)Enthalpy of Vaporization: 73.21 kJ/mol; (20)Boiling Point: 469.7 °C at 760 mmHg; (21)Vapour Pressure: 5.4E-09 mmHg at 25°C; (22)Melting Point: 114-116 °C(lit.).

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It may irritate to eyes, respiratory system and skin and may cause sensitisation by inhalation. You should avoid breathe its dust. In case of contact with eyes, you must rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)OCC1C(C(C(C(O1)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C;
(2)Isomeric SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C;
(3)InChI: InChI=1S/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)16-6-26/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1;
(4)InChIKey: WOWNQYXIQWQJRJ-UXXRCYHCSA-N.