2(3H)-Benzothiazolethione,5-methyl- (21303-50-4)

The 5-Methyl-2-mercaptobenzothiazole with its cas register number is 21303-50-4. It also can be called as 5-Methyl-2(3H)-benzothiazolethione and the Systematic name about this chemical is 5-methyl-1,3-benzothiazole-2(3H)-thione. It belongs to the following product categories, such as Benzothiazole, Heterocycles, Heterocyclic Compound and so on.

Physical properties about 5-Methyl-2-mercaptobenzothiazole are: (1)ACD/LogP: 2.84; (2)ACD/LogD (pH 5.5): 2.84; (3)ACD/LogD (pH 7.4): 2.83; (4)ACD/BCF (pH 5.5): 84.34; (5)ACD/BCF (pH 7.4): 83.82; (6)ACD/KOC (pH 5.5): 832.27; (7)ACD/KOC (pH 7.4): 827.15; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)Polar Surface Area: 60.63Ų; (11)Index of Refraction: 1.743; (12)Molar Refractivity: 52.73 cm³; (13)Molar Volume: 130.3 cm³; (14)Polarizability: 20.9x10^-24cm³; (15)Surface Tension: 70.7 dyne/cm; (16)Enthalpy of Vaporization: 55.57 kJ/mol; (17)Vapour Pressure: 0.000464 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)SMILES: S=C2Sc1ccc(cc1N2)C
(2)InChI: InChI=1/C8H7NS2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)
(3)InChIKey: ILDUPWKUQLPLKK-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C8H7NS2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)
(5)Std. InChIKey: ILDUPWKUQLPLKK-UHFFFAOYSA-N