4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one

C28H28O3S — CID 54689013

IUPAC4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one
SMILESCC(C)c1ccccc1SC1=C(O)CC(CCc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C28H28O3S/c1-20(2)23-15-9-10-16-25(23)32-26-24(29)19-28(31-27(26)30,22-13-7-4-8-14-22)18-17-21-11-5-3-6-12-21/h3-16,20,29H,17-19H2,1-2H3
InChIKeySVHJPDMNJXAKKG-UHFFFAOYSA-N
MW444.60 g/mol
LogP7.15
Rot. Bonds7

About 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one

4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one (PubChem CID 54689013) has the molecular formula C28H28O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one
PubChem CID54689013
Molecular FormulaC28H28O3S
Molecular Weight444.60 g/mol
Exact Mass444.18
IUPAC Name4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one
SMILESCC(C)c1ccccc1SC1=C(O)CC(CCc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C28H28O3S/c1-20(2)23-15-9-10-16-25(23)32-26-24(29)19-28(31-27(26)30,22-13-7-4-8-14-22)18-17-21-11-5-3-6-12-21/h3-16,20,29H,17-19H2,1-2H3
InChIKeySVHJPDMNJXAKKG-UHFFFAOYSA-N
XLogP7.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one (CID 54689013) is 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one is CC(C)c1ccccc1SC1=C(O)CC(CCc2ccccc2)(c2ccccc2)OC1=O.
What is the InChIKey of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one?
The InChIKey is SVHJPDMNJXAKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O3S/c1-20(2)23-15-9-10-16-25(23)32-26-24(29)19-28(31-27(26)30,22-13-7-4-8-14-22)18-17-21-11-5-3-6-12-21/h3-16,20,29H,17-19H2,1-2H3.
What are the key properties of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one?
4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one has a molecular weight of 444.60 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one is sourced from PubChem (CID 54689013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).