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

C22H24O3S — CID 54718219

IUPAC4-hydroxy-2-(2-phenylethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccccc2)CC(O)=C(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C22H24O3S/c1-2-14-22(15-13-17-9-5-3-6-10-17)16-19(23)20(21(24)25-22)26-18-11-7-4-8-12-18/h3-12,23H,2,13-16H2,1H3
InChIKeyHPDLBTXTMCAYGF-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.67
Rot. Bonds7

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

4-hydroxy-2-(2-phenylethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one (PubChem CID 54718219) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 4-hydroxy-2-(2-phenylethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(2-phenylethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one
PubChem CID54718219
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Name4-hydroxy-2-(2-phenylethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccccc2)CC(O)=C(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C22H24O3S/c1-2-14-22(15-13-17-9-5-3-6-10-17)16-19(23)20(21(24)25-22)26-18-11-7-4-8-12-18/h3-12,23H,2,13-16H2,1H3
InChIKeyHPDLBTXTMCAYGF-UHFFFAOYSA-N
XLogP5.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-phenylethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2-(2-phenylethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one (CID 54718219) is 4-hydroxy-2-(2-phenylethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2-(2-phenylethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2-(2-phenylethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one is CCCC1(CCc2ccccc2)CC(O)=C(Sc2ccccc2)C(=O)O1.
What is the InChIKey of 4-hydroxy-2-(2-phenylethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one?
The InChIKey is HPDLBTXTMCAYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3S/c1-2-14-22(15-13-17-9-5-3-6-10-17)16-19(23)20(21(24)25-22)26-18-11-7-4-8-12-18/h3-12,23H,2,13-16H2,1H3.
What are the key properties of 4-hydroxy-2-(2-phenylethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one?
4-hydroxy-2-(2-phenylethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one has a molecular weight of 368.50 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-phenylethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 54718219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).