6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

C20H17FO3S — CID 54681247

IUPAC6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc(F)cc2)oc1=O
InChIInChI=1S/C20H17FO3S/c1-12(2)15-5-3-4-6-18(15)25-19-16(22)11-17(24-20(19)23)13-7-9-14(21)10-8-13/h3-12,22H,1-2H3
InChIKeyVNDSVKBFEPFTJA-UHFFFAOYSA-N
MW356.42 g/mol
LogP5.43
Rot. Bonds4

About 6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 54681247) has the molecular formula C20H17FO3S and a molecular weight of 356.42 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID54681247
Molecular FormulaC20H17FO3S
Molecular Weight356.42 g/mol
Exact Mass356.09
IUPAC Name6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc(F)cc2)oc1=O
InChIInChI=1S/C20H17FO3S/c1-12(2)15-5-3-4-6-18(15)25-19-16(22)11-17(24-20(19)23)13-7-9-14(21)10-8-13/h3-12,22H,1-2H3
InChIKeyVNDSVKBFEPFTJA-UHFFFAOYSA-N
XLogP5.43
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 54681247) is 6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(F)cc2)oc1=O.
What is the InChIKey of 6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is VNDSVKBFEPFTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO3S/c1-12(2)15-5-3-4-6-18(15)25-19-16(22)11-17(24-20(19)23)13-7-9-14(21)10-8-13/h3-12,22H,1-2H3.
What are the key properties of 6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one has a molecular weight of 356.42 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 54681247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).