5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one

C22H24O4S — CID 54687976

IUPAC5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one
SMILESO=C1OC(CCCCO)(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIInChI=1S/C22H24O4S/c23-14-8-7-13-22(18-11-5-2-6-12-18)15-19(24)20(21(25)26-22)27-16-17-9-3-1-4-10-17/h1-6,9-12,23-24H,7-8,13-16H2
InChIKeyZIGRLEWZVLYBDL-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.69
Rot. Bonds8

About 5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one

5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one (PubChem CID 54687976) has the molecular formula C22H24O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one
PubChem CID54687976
Molecular FormulaC22H24O4S
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Name5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one
SMILESO=C1OC(CCCCO)(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIInChI=1S/C22H24O4S/c23-14-8-7-13-22(18-11-5-2-6-12-18)15-19(24)20(21(25)26-22)27-16-17-9-3-1-4-10-17/h1-6,9-12,23-24H,7-8,13-16H2
InChIKeyZIGRLEWZVLYBDL-UHFFFAOYSA-N
XLogP4.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one (CID 54687976) is 5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one is O=C1OC(CCCCO)(c2ccccc2)CC(O)=C1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one?
The InChIKey is ZIGRLEWZVLYBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4S/c23-14-8-7-13-22(18-11-5-2-6-12-18)15-19(24)20(21(25)26-22)27-16-17-9-3-1-4-10-17/h1-6,9-12,23-24H,7-8,13-16H2.
What are the key properties of 5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one?
5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one has a molecular weight of 384.50 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54687976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).