3-{3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl}-4-hydroxy-2H-thiochromen-2-one

• ChemBase ID: 167387
• Molecular Formular: C31H23BrO2S
• Molecular Mass: 539.48212
• Monoisotopic Mass: 538.06021298
• SMILES: c1c(ccc(c1)c1ccc(cc1)C1Cc2c(C(C1)c1c(c3c(sc1=O)cccc3)O)cccc2)Br
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1)C1Cc2ccccc2C(C1)c1c(=O)sc2c(c1O)cccc2
• InChI: InChI=1S/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/h1-16,23,27,33H,17-18H2
• InChIKey: JHELOZJAKXYVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl}-4-hydroxy-2H-thiochromen-2-one
• IUPAC Traditional name: difethialone
• Synonyms: 3-[3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-2H-1-benzothiopyran-2-one; Baraki; Difethiarol; LM 2219; Difethialone

Database IDs

• CAS Number: 104653-34-1
• PubChem SID: 162261520
• PubChem CID: 91771

CALCULATED PROPERTIES

• Acid pKa: 7.2664933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.2723465
• LogD (pH = 7.4): 7.907688
• Log P: 8.279708
• Molar Refractivity: 148.7285 cm^3
• Polarizability: 57.960693 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D445450

Difethialone is an anticoagulant rodenticide widely used to control rodent infestations.

REFERENCES

• Eason, C., et al.: Ecotoxicology, 11, 35 (2002)
• Hegdal, P., et al.: Environ. Toxicol. Chem., 7, 245 (2002)
• Stone, W., et al.: Environ. Contam. Tox., 70, 34 (2002)