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

C29H30O3S — CID 54689015

IUPAC5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCCC(C)c1ccccc1SC1=C(O)CC(CCc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C29H30O3S/c1-3-21(2)24-16-10-11-17-26(24)33-27-25(30)20-29(32-28(27)31,23-14-8-5-9-15-23)19-18-22-12-6-4-7-13-22/h4-17,21,30H,3,18-20H2,1-2H3
InChIKeyYWUVDNPOKRPETJ-UHFFFAOYSA-N
MW458.62 g/mol
LogP7.54
Rot. Bonds8

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

5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54689015) has the molecular formula C29H30O3S and a molecular weight of 458.62 g/mol. Its IUPAC name is 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54689015
Molecular FormulaC29H30O3S
Molecular Weight458.62 g/mol
Exact Mass458.19
IUPAC Name5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCCC(C)c1ccccc1SC1=C(O)CC(CCc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C29H30O3S/c1-3-21(2)24-16-10-11-17-26(24)33-27-25(30)20-29(32-28(27)31,23-14-8-5-9-15-23)19-18-22-12-6-4-7-13-22/h4-17,21,30H,3,18-20H2,1-2H3
InChIKeyYWUVDNPOKRPETJ-UHFFFAOYSA-N
XLogP7.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The IUPAC name of 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (CID 54689015) is 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The canonical SMILES for 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is CCC(C)c1ccccc1SC1=C(O)CC(CCc2ccccc2)(c2ccccc2)OC1=O.
What is the InChIKey of 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is YWUVDNPOKRPETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O3S/c1-3-21(2)24-16-10-11-17-26(24)33-27-25(30)20-29(32-28(27)31,23-14-8-5-9-15-23)19-18-22-12-6-4-7-13-22/h4-17,21,30H,3,18-20H2,1-2H3.
What are the key properties of 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 458.62 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54689015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).