5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one

C11H16O4S — CID 52940620

IUPAC5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one
SMILESCCCCCS(=O)Cc1cc(=O)c(O)co1
InChIInChI=1S/C11H16O4S/c1-2-3-4-5-16(14)8-9-6-10(12)11(13)7-15-9/h6-7,13H,2-5,8H2,1H3
InChIKeyOSIRRBRGCVODLZ-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.78
Rot. Bonds6

About 5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one

5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one (PubChem CID 52940620) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one
PubChem CID52940620
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one
SMILESCCCCCS(=O)Cc1cc(=O)c(O)co1
InChIInChI=1S/C11H16O4S/c1-2-3-4-5-16(14)8-9-6-10(12)11(13)7-15-9/h6-7,13H,2-5,8H2,1H3
InChIKeyOSIRRBRGCVODLZ-UHFFFAOYSA-N
XLogP1.78
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.78
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-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one?
The IUPAC name of 5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one (CID 52940620) is 5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one?
The canonical SMILES for 5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one is CCCCCS(=O)Cc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one?
The InChIKey is OSIRRBRGCVODLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-2-3-4-5-16(14)8-9-6-10(12)11(13)7-15-9/h6-7,13H,2-5,8H2,1H3.
What are the key properties of 5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one?
5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one has a molecular weight of 244.31 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(pentylsulfinylmethyl)pyran-4-one is sourced from PubChem (CID 52940620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).