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

• ChemBase ID: 127018
• Molecular Formular: C31H23BrO2S
• Molecular Mass: 539.48212
• Monoisotopic Mass: 538.06021298
• SMILES: C1C(Cc2ccccc2C1c1c(sc2ccccc2c1=O)O)c1ccc(cc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1)C1Cc2ccccc2C(C1)c1c(O)sc2c(c1=O)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/h1-16,23,27,34H,17-18H2
• InChIKey: VSVAQRUUFVBBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl}-2-hydroxy-4H-thiochromen-4-one
• IUPAC Traditional name: difethialone
• Synonyms: Difethialone

Database IDs

• CAS Number: 104653-34-1
• PubChem SID: 162221341
• PubChem CID: 91771
• KEGG ID: C18695
• Wikipedia Title: Difethialone

CALCULATED PROPERTIES

• Acid pKa: 8.308477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.871349
• LogD (pH = 7.4): 8.821483
• Log P: 8.872025
• Molar Refractivity: 157.8542 cm^3
• Polarizability: 57.866463 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false