4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one

C25H17F3O2S — CID 11453424

IUPAC4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one
SMILESCSc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)oc(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C25H17F3O2S/c1-31-20-13-9-16(10-14-20)21-15-22(17-7-11-19(12-8-17)25(26,27)28)30-24(29)23(21)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyCJJSVANCSFULFH-UHFFFAOYSA-N
MW438.47 g/mol
LogP7.38
Rot. Bonds4

About 4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one

4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one (PubChem CID 11453424) has the molecular formula C25H17F3O2S and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one
PubChem CID11453424
Molecular FormulaC25H17F3O2S
Molecular Weight438.47 g/mol
Exact Mass438.09
IUPAC Name4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one
SMILESCSc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)oc(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C25H17F3O2S/c1-31-20-13-9-16(10-14-20)21-15-22(17-7-11-19(12-8-17)25(26,27)28)30-24(29)23(21)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyCJJSVANCSFULFH-UHFFFAOYSA-N
XLogP7.38
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-6-phenyl-3-[phenyl(phenylsulfanyl)methyl]-2H-pyran-2-one
CID 54681217
3-[Cyclohexyl(phenylsulfanyl)methyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54681333
6-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11281569
3-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-4-phenyl-pyran-2-one
CID 11476420
2-(4-Methanesulfonyl-phenyl)-6-methyl-3-(4-trifluoromethyl-phenyl)-pyran-4-one
CID 9931274
4-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-3-phenyl-pyran-2-one
CID 11190106
4-(4-Methanesulfonyl-phenyl)-3-phenyl-6-p-tolyl-pyran-2-one
CID 11223781
4-(4-Methanesulfonyl-phenyl)-3-phenyl-6-(4-trifluoromethyl-phenyl)-pyran-2-one
CID 11225183
4-(4-Methanesulfonyl-phenyl)-3,6-diphenyl-pyran-2-one
CID 11292569
6-(4-Ethyl-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11327882
6-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11396038
(5Z)-5-benzylidene-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
CID 71740088

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one?
The IUPAC name of 4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one (CID 11453424) is 4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one is CSc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)oc(=O)c2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one?
The InChIKey is CJJSVANCSFULFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3O2S/c1-31-20-13-9-16(10-14-20)21-15-22(17-7-11-19(12-8-17)25(26,27)28)30-24(29)23(21)18-5-3-2-4-6-18/h2-15H,1H3.
What are the key properties of 4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one?
4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one has a molecular weight of 438.47 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one is sourced from PubChem (CID 11453424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).