| Specification: |
This chemical is called 2-Methyl-5-(methyldithio)methylfuran, and it can also be named as Furan, 2-methyl-5-(methyldithio)methyl-. With the molecular formula of C7H10OS2, and its molecular weight is 174.28. In addition, the CAS registry number of this chemical is 78818-78-7, and its product category is Sulfide Flavor.
Other characteristics of the 2-Methyl-5-(methyldithio)methylfuran can be summarised as followings: (1)ACD/LogP: 2.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.834; (4)ACD/LogD (pH 7.4): 2.834; (5)ACD/BCF (pH 5.5): 83.868; (6)ACD/BCF (pH 7.4): 83.868; (7)ACD/KOC (pH 5.5): 828.938; (8)ACD/KOC (pH 7.4): 828.938; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 63.74 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 48.921 cm3; (15)Molar Volume: 149.259 cm3; (16)Polarizability: 19.394×10-24cm3; (17)Surface Tension: 40.619 dyne/cm; (18)Density: 1.168 g/cm3; (19)Flash Point: 96.742 °C; (20)Enthalpy of Vaporization: 45.395 kJ/mol; (21)Boiling Point: 236.351 °C at 760 mmHg; (22)Vapour Pressure: 0.073 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(o1)CSSC
(2)InChI: InChI=1/C7H10OS2/c1-6-3-4-7(8-6)5-10-9-2/h3-4H,5H2,1-2H3
(3)InChIKey: NVRIWCPYIZINPN-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H10OS2/c1-6-3-4-7(8-6)5-10-9-2/h3-4H,5H2,1-2H3
(5)Std. InChIKey: NVRIWCPYIZINPN-UHFFFAOYSA-N
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