6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one

C24H17FO2S — CID 11749567

IUPAC6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one
SMILESCSc1ccc(-c2cc(-c3ccc(F)cc3)oc(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C24H17FO2S/c1-28-20-13-9-16(10-14-20)21-15-22(17-7-11-19(25)12-8-17)27-24(26)23(21)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyABYRXYPJKHHHLH-UHFFFAOYSA-N
MW388.46 g/mol
LogP6.50
Rot. Bonds4

About 6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one

6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one (PubChem CID 11749567) has the molecular formula C24H17FO2S and a molecular weight of 388.46 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one
PubChem CID11749567
Molecular FormulaC24H17FO2S
Molecular Weight388.46 g/mol
Exact Mass388.09
IUPAC Name6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one
SMILESCSc1ccc(-c2cc(-c3ccc(F)cc3)oc(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C24H17FO2S/c1-28-20-13-9-16(10-14-20)21-15-22(17-7-11-19(25)12-8-17)27-24(26)23(21)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyABYRXYPJKHHHLH-UHFFFAOYSA-N
XLogP6.50
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
4-hydroxy-3-[3-methyl-1-(phenylsulfanyl)butyl]-6-phenyl-2H-pyran-2-one
CID 54681208
4-hydroxy-6-phenyl-3-[phenyl(phenylsulfanyl)methyl]-2H-pyran-2-one
CID 54681217
3-[Benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54681319
3-[Cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54689045
C-3-substituted Pyran-2-one 7
CID 54681416
3-[Cyclohexyl(phenylsulfanyl)methyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54681333
3-(4-Methanesulfonyl-phenyl)-6-methyl-4-phenyl-pyran-2-one
CID 11175192
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
6-Isopropyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11485473
3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 9841715

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one?
The IUPAC name of 6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one (CID 11749567) is 6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one is CSc1ccc(-c2cc(-c3ccc(F)cc3)oc(=O)c2-c2ccccc2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one?
The InChIKey is ABYRXYPJKHHHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FO2S/c1-28-20-13-9-16(10-14-20)21-15-22(17-7-11-19(25)12-8-17)27-24(26)23(21)18-5-3-2-4-6-18/h2-15H,1H3.
What are the key properties of 6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one?
6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one has a molecular weight of 388.46 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one is sourced from PubChem (CID 11749567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).