7H-Pyrrolo[2,3-d]pyrimidine,4,6-dichloro-2-(methylthio)- (90662-12-7)

The 4,6-Dichloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine, with the CAS registry number 90662-12-7, is also called 4,6-dichloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine. It belongs to the category of Chiral chemicals. And the molecular formula of the chemical is C₇H₅Cl₂N₃S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 56.01 Å²; (7)Index of Refraction: 1.719; (8)Molar Refractivity: 56.12 cm³; (9)Molar Volume: 142.2 cm³; (10)Polarizability: 22.24×10^-24cm³; (11)Surface Tension: 81.7 dyne/cm; (12)Density: 1.64 g/cm³; (13)Flash Point: 225.6 °C; (14)Enthalpy of Vaporization: 68.09 kJ/mol; (15)Boiling Point: 449.4 °C at 760 mmHg; (16)Vapour Pressure: 7.61E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1nc(nc2c1cc(Cl)n2)SC
(2)InChI: InChI=1/C7H5Cl2N3S/c1-13-7-11-5(9)3-2-4(8)10-6(3)12-7/h2H,1H3,(H,10,11,12)
(3)InChIKey: AYLKWJLSXAICBZ-UHFFFAOYAL