5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one

C24H28O3S — CID 54688989

IUPAC5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one
SMILESCCCCCCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C24H28O3S/c1-2-3-4-11-16-24(20-14-9-6-10-15-20)17-21(25)22(23(26)27-24)28-18-19-12-7-5-8-13-19/h5-10,12-15,25H,2-4,11,16-18H2,1H3
InChIKeyWUEIZBPQVCZOEZ-UHFFFAOYSA-N
MW396.55 g/mol
LogP6.50
Rot. Bonds9

About 5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one

5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one (PubChem CID 54688989) has the molecular formula C24H28O3S and a molecular weight of 396.55 g/mol. Its IUPAC name is 5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one
PubChem CID54688989
Molecular FormulaC24H28O3S
Molecular Weight396.55 g/mol
Exact Mass396.18
IUPAC Name5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one
SMILESCCCCCCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C24H28O3S/c1-2-3-4-11-16-24(20-14-9-6-10-15-20)17-21(25)22(23(26)27-24)28-18-19-12-7-5-8-13-19/h5-10,12-15,25H,2-4,11,16-18H2,1H3
InChIKeyWUEIZBPQVCZOEZ-UHFFFAOYSA-N
XLogP6.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one (CID 54688989) is 5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one is CCCCCCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1.
What is the InChIKey of 5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
The InChIKey is WUEIZBPQVCZOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3S/c1-2-3-4-11-16-24(20-14-9-6-10-15-20)17-21(25)22(23(26)27-24)28-18-19-12-7-5-8-13-19/h5-10,12-15,25H,2-4,11,16-18H2,1H3.
What are the key properties of 5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one has a molecular weight of 396.55 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54688989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).