3-METHYL-2-BUTYL ISOTHIOCYANATE

The Butane,2-isothiocyanato-3-methyl-, with the CAS registry number 201224-92-2, is also known as 3-Methyl-2-butyl isothiocyanate. This chemical's molecular formula is C₆H₁₁NS and molecular weight is 129.2232. What's more, its systematic name is 2-Isothiocyanato-3-methylbutane.

Physical properties about Butane,2-isothiocyanato-3-methyl- are: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.7; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 65.93; (6)ACD/BCF (pH 7.4): 65.93; (7)ACD/KOC (pH 5.5): 697.75; (8)ACD/KOC (pH 7.4): 697.75; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 40.01 cm³; (15)Molar Volume: 139.5 cm³; (16)Polarizability: 15.86×10^-24 cm³; (17)Surface Tension: 24.9 dyne/cm; (18)Density: 0.92 g/cm³; (19)Flash Point: 54.4 °C; (20)Enthalpy of Vaporization: 39.71 kJ/mol; (21)Boiling Point: 177.8 °C at 760 mmHg; (22)Vapour Pressure: 1.38 mmHg at 25 °C.

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/C(C)C(C)C
(2) InChI: InChI=1/C6H11NS/c1-5(2)6(3)7-4-8/h5-6H,1-3H3
(3) InChIKey: YAVRRVJBEIYPRH-UHFFFAOYAG