BENZYL METHYL SULFIDE

The Benzyl methyl sulphide, with the CAS registry number 766-92-7 and EINECS registry number 212-174-7, has the IUPAC name of methylsulfanylmethylbenzene. It belongs to the product category of Sulfide Flavor. And the molecular formula of the chemical is C₈H₁₀S. What's more, it is harmful by inhalation and if swallowed, so you had better de catious while dealing with it.

The characteristics of Benzyl methyl sulphide are as followings: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 52.04; (6)ACD/BCF (pH 7.4): 52.04; (7)ACD/KOC (pH 5.5): 589.07; (8)ACD/KOC (pH 7.4): 589.07; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 25.3 Å²; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 43.79 cm³; (15)Molar Volume: 136.2 cm³; (16)Polarizability: 17.36×10^-24cm³; (17)Surface Tension: 36.3 dyne/cm; (18)Density: 1.014 g/cm³; (19)Flash Point: 73.3 °C; (20)Enthalpy of Vaporization: 41.69 kJ/mol; (21)Boiling Point: 198.4 °C at 760 mmHg; (22)Vapour Pressure: 0.507 mmHg at 25°C. 

Preparation of Benzyl methyl sulphide: This chemical can be prepared by phenylmethanethiol and iodomethane. The reaction will need reagent NaOH and Bu₄NI, and the menstruum benzene and H₂O. The reaction time is 20 hours, and the yield is about 93%. 

Uses of Benzyl methyl sulphide: It can react with chloro-trimethyl-silane to produce a-Methylthio-a-trimethylsilyltoluol. This reaction will need reagent n-BuLi and TMEDA, and the menstruum hexane. The temperature of -10°C, and the yield is about 78%.      

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S(C)Cc1ccccc1
(2)InChI: InChI=1/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
(3)InChIKey: OFQPKKGMNWASPN-UHFFFAOYAM