2-Propanone,1-[(phenylmethyl)thio]- (10230-69-0)

The cas register number of 1-(Benzylthio)acetone is 10230-69-0. It also can be called as 2-Propanone, 1-[(phenylmethyl)thio]- and the Systematic name about this chemical is 1-benzylsulfanylpropan-2-one.

Physical properties about 1-(Benzylthio)acetone are: storage temp: (1)ACD/LogP: 2.28 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.28 ; (4)ACD/LogD (pH 7.4): 2.28 ; (5)ACD/BCF (pH 5.5): 32.05; (6)ACD/BCF (pH 7.4): 32.05; (7)ACD/KOC (pH 5.5): 416.35; (8)ACD/KOC (pH 7.4): 416.35; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 42.37Ų; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 53.09 cm³; (15)Molar Volume: 166.3 cm³; (16)Surface Tension: 40.3 dyne/cm; (17)Density: 1.083 g/cm³; (18)Flash Point: 123.4 °C; (19)Enthalpy of Vaporization: 50.72 kJ/mol; (20)Boiling Point: 269.1 °C at 760 mmHg; (21)Vapour Pressure: 0.0074 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
People must avoid contact with skin and eyes.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(CSCc1ccccc1)C
2.InChI: InChI=1/C10H12OS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 
3.InChIKey: OIEDQMIEPJIRFT-UHFFFAOYAN
4.Std. InChI: InChI=1S/C10H12OS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.