3-Methylbutyl isothiocyanate

The 3-Methylbutyl isothiocyanate, with the CAS registry number 628-03-5, is also known as 3-Methylbutyl isothiocyanate. This chemical's molecular formula is C₆H₁₁NS and molecular weight is 129.22. What's more, both its IUPAC name and systematic name are the same which is called 1-Isothiocyanato-3-methylbutane.

Physical properties about 3-Methylbutyl isothiocyanate are: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 90.96; (6)ACD/BCF (pH 7.4): 90.96; (7)ACD/KOC (pH 5.5): 878.56; (8)ACD/KOC (pH 7.4): 878.56; (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: 1.484; (14)Molar Refractivity: 40.2 cm³; (15)Molar Volume: 140.4 cm³; (16)Polarizability: 15.93×10^-24 cm³; (17)Surface Tension: 26.8 dyne/cm; (18)Density: 0.92 g/cm³; (19)Flash Point: 59.4 °C; (20)Enthalpy of Vaporization: 40.4 kJ/mol; (21)Boiling Point: 185.1 °C at 760 mmHg; (22)Vapour Pressure: 0.973 mmHg at 25 °C.

Preparation of 3-Methylbutyl isothiocyanate: this chemical can be prepared by N-Isopentyltrifluoroacetamide. This reaction needs reagent solid NaOH and solvent Acetonitrile at temperature of 25 °C. The reaction time is 40 min. The yield is 67 %.

Use of 3-Methylbutyl isothiocyanate: it is used to produce other chemicals. For example, it is used to produce 3'-(3-Isoamylthioureido)-3'-deoxythymidine. The reaction occurs with solvent Ethanol and other condition of heating for 2 hours. The yield is 96 %.

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

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/CCC(C)C
(2) InChI: InChI=1/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
(3) InChIKey: JATNWMBUDXLMEO-UHFFFAOYAG