4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one

C23H26O3S — CID 54718220

IUPAC4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccccc2)CC(O)=C(Sc2ccccc2C)C(=O)O1
InChIInChI=1S/C23H26O3S/c1-3-14-23(15-13-18-10-5-4-6-11-18)16-19(24)21(22(25)26-23)27-20-12-8-7-9-17(20)2/h4-12,24H,3,13-16H2,1-2H3
InChIKeyUAAALRYHPPXJGW-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.98
Rot. Bonds7

About 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one

4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (PubChem CID 54718220) has the molecular formula C23H26O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
PubChem CID54718220
Molecular FormulaC23H26O3S
Molecular Weight382.53 g/mol
Exact Mass382.16
IUPAC Name4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccccc2)CC(O)=C(Sc2ccccc2C)C(=O)O1
InChIInChI=1S/C23H26O3S/c1-3-14-23(15-13-18-10-5-4-6-11-18)16-19(24)21(22(25)26-23)27-20-12-8-7-9-17(20)2/h4-12,24H,3,13-16H2,1-2H3
InChIKeyUAAALRYHPPXJGW-UHFFFAOYSA-N
XLogP5.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-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 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (CID 54718220) is 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is CCCC1(CCc2ccccc2)CC(O)=C(Sc2ccccc2C)C(=O)O1.
What is the InChIKey of 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The InChIKey is UAAALRYHPPXJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S/c1-3-14-23(15-13-18-10-5-4-6-11-18)16-19(24)21(22(25)26-23)27-20-12-8-7-9-17(20)2/h4-12,24H,3,13-16H2,1-2H3.
What are the key properties of 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one has a molecular weight of 382.53 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 54718220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).