TERT-OCTYL ISOTHIOCYANATE

The Pentane,2-isothiocyanato-2,4,4-trimethyl-, with the CAS registry number 17701-76-7, is also known as tert-Octyl isothiocyanate. This chemical's molecular formula is C₉H₁₇NS and molecular weight is 171.3. What's more, its systematic name is 2-Isothiocyanato-2,4,4-trimethylpentane and its EINECS number is 241-710-2. In addition, its storage temperature is 0-6 °C.

Physical properties of Pentane,2-isothiocyanato-2,4,4-trimethyl- are: (1)ACD/LogP: 3.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.93; (4)ACD/LogD (pH 7.4): 3.93; (5)ACD/BCF (pH 5.5): 567.72; (6)ACD/BCF (pH 7.4): 567.72; (7)ACD/KOC (pH 5.5): 3258.47; (8)ACD/KOC (pH 7.4): 3258.47; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 54.54 cm³; (15)Molar Volume: 197 cm³; (16)Polarizability: 21.62×10^-24 cm³; (17)Surface Tension: 25.4 dyne/cm; (18)Density: 0.86 g/cm³; (19)Flash Point: 89.2 °C; (20)Enthalpy of Vaporization: 44.54 kJ/mol; (21)Boiling Point: 227.7 °C at 760 mmHg; (22)Vapour Pressure: 0.115 mmHg at 25°C.

Uses of Pentane,2-isothiocyanato-2,4,4-trimethyl-: it can be used to produce 3'-[3-(1,1,3,3-Tetramethylbutyl)thioureido]-3'-deoxythymidine by heating. It will need solvent ethanol with the reaction time of 2 hours. The yield is about 88%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed and it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)CC(C)(C)N=C=S
(2)InChI: InChI=1S/C9H17NS/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3
(3)InChIKey: KUGHMFIBHMZICO-UHFFFAOYSA-N