2(3H)-Benzothiazolethione,4-methyl- (2268-77-1)

The IUPAC name of 4-Methyl-2-mercaptobenzothiazole is 4-methyl-3H-1,3-benzothiazole-2-thione. With the CAS registry number 2268-77-1, it is also named as 2(3H)-Benzothiazolethione,4-methyl-. The product's categories are benzothiazole, heterocycles and heterocyclic compound. In addition, its molecular formula is C₈H₇NS₂ and molecular weight is 181.28.

The other characteristics of 4-Methyl-2-mercaptobenzothiazole can be summarized as: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.83; (5)ACD/BCF (pH 5.5): 84.34; (6)ACD/BCF (pH 7.4): 83.9; (7)ACD/KOC (pH 5.5): 832.28; (8)ACD/KOC (pH 7.4): 827.91; (9)H bond acceptors: 1; (10)H bond donors: 1; (11)Freely Rotating Bonds: 0; (12)Polar Surface Area: 60.63 Å²; (13)Index of Refraction: 1.743; (14)Molar Refractivity: 52.73 cm³; (15)Molar Volume: 130.3 cm³; (16)Polarizability: 20.9×10^-24cm³; (17)Surface Tension: 70.7 dyne/cm; (18)Density: 1.39 g/cm³; (19)Flash Point: 140.5 °C; (20)Enthalpy of Vaporization: 54.94 kJ/mol; (21)Boiling Point: 308.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000668 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
SMILES:S=C2Sc1cccc(c1N2)C
InChI:InChI=1/C8H7NS2/c1-5-3-2-4-6-7(5)9-8(10)11-6/h2-4H,1H3,(H,9,10)
InChIKey:JACGKHGTBZGVMW-UHFFFAOYAR
Std. InChI:InChI=1S/C8H7NS2/c1-5-3-2-4-6-7(5)9-8(10)11-6/h2-4H,1H3,(H,9,10)
Std. InChIKey:JACGKHGTBZGVMW-UHFFFAOYSA-N