Thieno[3,2-d]pyrimidine,4-chloro-2-(methylthio)- (176530-47-5)

The 4-Chloro-2-(methylthio)thieno[3,2-d]pyrimidine, with the cas registry number 176530-47-5, is also called Chloro(methylthio)thienopyrimidine. It belongs to the product category of Chiral Chemicals. It is a kind of irritant chemical, and should keep cold. The molecular formula of the chemical is C₇H₅ClN₂S₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.91; (4)ACD/LogD (pH 7.4): 3.91; (5)ACD/BCF (pH 5.5): 554.49; (6)ACD/BCF (pH 7.4): 554.49; (7)ACD/KOC (pH 5.5): 3203.9; (8)ACD/KOC (pH 7.4): 3203.9; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 79.32 Å²; (13)Index of Refraction: 1.713; (14)Molar Refractivity: 55.51 cm³; (15)Molar Volume: 141.5 cm³; (16)Polarizability: 22×10^-24cm³; (17)Surface Tension: 73.2 dyne/cm; (18)Density: 1.53 g/cm³; (19)Flash Point: 192.4 °C; (20)Enthalpy of Vaporization: 61.94 kJ/mol; (21)Boiling Point: 394.5 °C at 760 mmHg; (22)Vapour Pressure: 4.47E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2nc(nc1c2scc1)SC
(2)InChI: InChI=1/C7H5ClN2S2/c1-11-7-9-4-2-3-12-5(4)6(8)10-7/h2-3H,1H3
(3)InChIKey: YKVAWSVTEWXJGJ-UHFFFAOYAL