2(3H)-Benzothiazolethione,6-methyl- (2268-79-3)

The 6-Methyl-2-mercaptobenzothiazole is an organic compound with the formula C₈H₇NS₂. The systematic name of this chemical is 6-methyl-1,3-benzothiazole-2(3H)-thione. With the CAS registry number 2268-79-3, it is also named as 2-Benzothiazolethiol, 6-methyl-. The product's categories are Benzothiazole; Heterocycles; Heterocyclic Compound.

Physical properties about 6-Methyl-2-mercaptobenzothiazole are: (1)ACD/LogP: 2.84; (2)ACD/LogD (pH 5.5): 2.84; (3)ACD/LogD (pH 7.4): 2.84; (4)ACD/BCF (pH 5.5): 84.35; (5)ACD/BCF (pH 7.4): 84.1; (6)ACD/KOC (pH 5.5): 832.31; (7)ACD/KOC (pH 7.4): 829.83; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)Polar Surface Area: 60.63 Å²; (11)Index of Refraction: 1.743; (12)Molar Refractivity: 52.73 cm³; (13)Molar Volume: 130.3 cm³; (14)Polarizability: 20.9×10^-24cm³; (15)Surface Tension: 70.7 dyne/cm; (16)Density: 1.39 g/cm³; (17)Flash Point: 148.9 °C; (18)Enthalpy of Vaporization: 56.45 kJ/mol; (19)Boiling Point: 322.6 °C at 760 mmHg; (20)Vapour Pressure: 0.000277 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C2Sc1cc(ccc1N2)C
(2)InChI: InChI=1/C8H7NS2/c1-5-2-3-6-7(4-5)11-8(10)9-6/h2-4H,1H3,(H,9,10)
(3)InChIKey: KECHYAFVYLLNCH-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C8H7NS2/c1-5-2-3-6-7(4-5)11-8(10)9-6/h2-4H,1H3,(H,9,10)
(5)Std. InChIKey: KECHYAFVYLLNCH-UHFFFAOYSA-N