4-(4-Chlorophenyl)-4-thiazoline-2-thione (2104-00-9)

The 4-(4-Chlorophenyl)-4-thiazoline-2-thione, with the CAS registry number 2104-00-9, is also known as 2-Thiazolethiol, 4-(4-chlorophenyl)-. This chemical's molecular formula is C₉H₆ClNS₂ and molecular weight is 227.73. Its systematic name is called 4-(4-Chlorophenyl)-1,3-thiazole-2(3H)-thione.

Physical properties of 4-(4-Chlorophenyl)-4-thiazoline-2-thione: (1)ACD/LogP: 3.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 38.73; (6)ACD/BCF (pH 7.4): 7.86; (7)ACD/KOC (pH 5.5): 215.31; (8)ACD/KOC (pH 7.4): 43.7; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.749; (13)Molar Refractivity: 61.88 cm³; (14)Molar Volume: 152 cm³; (15)Surface Tension: 71.8 dyne/cm; (16)Density: 1.49 g/cm³; (17)Flash Point: 171.1 °C; (18)Enthalpy of Vaporization: 60.48 kJ/mol; (19)Boiling Point: 359.3 °C at 760 mmHg; (20)Vapour Pressure: 2.41E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C2S\C=C(\c1ccc(Cl)cc1)N2
(2)InChI: InChI=1/C9H6ClNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
(3)InChIKey: LXFBSCKJEIVRGP-UHFFFAOYAX