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

C24H28O3S — CID 54718221

IUPAC5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccccc2)CC(O)=C(Sc2ccccc2CC)C(=O)O1
InChIInChI=1S/C24H28O3S/c1-3-15-24(16-14-18-10-6-5-7-11-18)17-20(25)22(23(26)27-24)28-21-13-9-8-12-19(21)4-2/h5-13,25H,3-4,14-17H2,1-2H3
InChIKeyGJJWZDFWUWUJJM-UHFFFAOYSA-N
MW396.55 g/mol
LogP6.23
Rot. Bonds8

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

5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (PubChem CID 54718221) has the molecular formula C24H28O3S and a molecular weight of 396.55 g/mol. Its IUPAC name is 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
PubChem CID54718221
Molecular FormulaC24H28O3S
Molecular Weight396.55 g/mol
Exact Mass396.18
IUPAC Name5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccccc2)CC(O)=C(Sc2ccccc2CC)C(=O)O1
InChIInChI=1S/C24H28O3S/c1-3-15-24(16-14-18-10-6-5-7-11-18)17-20(25)22(23(26)27-24)28-21-13-9-8-12-19(21)4-2/h5-13,25H,3-4,14-17H2,1-2H3
InChIKeyGJJWZDFWUWUJJM-UHFFFAOYSA-N
XLogP6.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The IUPAC name of 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (CID 54718221) is 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.
What is the SMILES notation for 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The canonical SMILES for 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is CCCC1(CCc2ccccc2)CC(O)=C(Sc2ccccc2CC)C(=O)O1.
What is the InChIKey of 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The InChIKey is GJJWZDFWUWUJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3S/c1-3-15-24(16-14-18-10-6-5-7-11-18)17-20(25)22(23(26)27-24)28-21-13-9-8-12-19(21)4-2/h5-13,25H,3-4,14-17H2,1-2H3.
What are the key properties of 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one has a molecular weight of 396.55 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 54718221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).