5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one

C28H26O3S — CID 54687978

IUPAC5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
SMILESO=C1OC(c2ccccc2)(c2ccccc2)CC(O)=C1Sc1ccccc1C1CCCC1
InChIInChI=1S/C28H26O3S/c29-24-19-28(21-13-3-1-4-14-21,22-15-5-2-6-16-22)31-27(30)26(24)32-25-18-10-9-17-23(25)20-11-7-8-12-20/h1-6,9-10,13-18,20,29H,7-8,11-12,19H2
InChIKeySXOUXXZNSNWCAC-UHFFFAOYSA-N
MW442.58 g/mol
LogP7.10
Rot. Bonds5

About 5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one

5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one (PubChem CID 54687978) has the molecular formula C28H26O3S and a molecular weight of 442.58 g/mol. Its IUPAC name is 5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
PubChem CID54687978
Molecular FormulaC28H26O3S
Molecular Weight442.58 g/mol
Exact Mass442.16
IUPAC Name5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
SMILESO=C1OC(c2ccccc2)(c2ccccc2)CC(O)=C1Sc1ccccc1C1CCCC1
InChIInChI=1S/C28H26O3S/c29-24-19-28(21-13-3-1-4-14-21,22-15-5-2-6-16-22)31-27(30)26(24)32-25-18-10-9-17-23(25)20-11-7-8-12-20/h1-6,9-10,13-18,20,29H,7-8,11-12,19H2
InChIKeySXOUXXZNSNWCAC-UHFFFAOYSA-N
XLogP7.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The IUPAC name of 5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one (CID 54687978) is 5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one.
What is the SMILES notation for 5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The canonical SMILES for 5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one is O=C1OC(c2ccccc2)(c2ccccc2)CC(O)=C1Sc1ccccc1C1CCCC1.
What is the InChIKey of 5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The InChIKey is SXOUXXZNSNWCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O3S/c29-24-19-28(21-13-3-1-4-14-21,22-15-5-2-6-16-22)31-27(30)26(24)32-25-18-10-9-17-23(25)20-11-7-8-12-20/h1-6,9-10,13-18,20,29H,7-8,11-12,19H2.
What are the key properties of 5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one has a molecular weight of 442.58 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one is sourced from PubChem (CID 54687978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).