DIFETHIALONE

The Difethialone, with the CAS registry number 104653-34-1, has the IUPAC name 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one. Its molecular formula is C₃₁H₂₃BrO₂S and its classification codes are Agricultural Chemical; Rodenticide. Additionally, it's an anticoagulant used as a rodenticide.

Other characteristics of the Difethialone can be summarised as followings: (1)ACD/LogP: 9.07; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8.03; (4)ACD/LogD (pH 7.4): 6.27; (5)ACD/BCF (pH 5.5): 419700.13; (6)ACD/BCF (pH 7.4): 7239.97; (7)ACD/KOC (pH 5.5): 186589.58; (8)ACD/KOC (pH 7.4): 3218.73; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.6 Å²; (13)Index of Refraction: 1.707; (14)Molar Refractivity: 145.71 cm³; (15)Molar Volume: 374 cm³; (16)Polarizability: 57.76×10^-24cm³; (17)Surface Tension: 60.4 dyne/cm; (18)Density: 1.442 g/cm³; (19)Flash Point: 352.7 °C; (20)Enthalpy of Vaporization: 102 kJ/mol; (21)Boiling Point: 659.6 °C at 760 mmHg; (22)Vapour Pressure: 2.68E-18 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. As it's flammable, keep it away from the sources of ignition.

You can still convert the following datas into molecular structure:
1.SMILES: Brc1ccc(cc1)c2ccc(cc2)C6Cc3ccccc3C(C=4C(=O)c5c(SC=4O)cccc5)C6
2.InChI: InChI=1/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2
3.InChIKey: VSVAQRUUFVBBFS-UHFFFAOYAP

The toxicity data is as follows: