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

C11H16O3S — CID 52945274

IUPAC5-hydroxy-2-(pentylsulfanylmethyl)pyran-4-one
SMILESCCCCCSCc1cc(=O)c(O)co1
InChIInChI=1S/C11H16O3S/c1-2-3-4-5-15-8-9-6-10(12)11(13)7-14-9/h6-7,13H,2-5,8H2,1H3
InChIKeyBSUYJCKSLPFPSA-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.77
Rot. Bonds6

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

5-hydroxy-2-(pentylsulfanylmethyl)pyran-4-one (PubChem CID 52945274) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 5-hydroxy-2-(pentylsulfanylmethyl)pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(pentylsulfanylmethyl)pyran-4-one
PubChem CID52945274
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name5-hydroxy-2-(pentylsulfanylmethyl)pyran-4-one
SMILESCCCCCSCc1cc(=O)c(O)co1
InChIInChI=1S/C11H16O3S/c1-2-3-4-5-15-8-9-6-10(12)11(13)7-14-9/h6-7,13H,2-5,8H2,1H3
InChIKeyBSUYJCKSLPFPSA-UHFFFAOYSA-N
XLogP2.77
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.77
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-(pentylsulfanylmethyl)pyran-4-one?
The IUPAC name of 5-hydroxy-2-(pentylsulfanylmethyl)pyran-4-one (CID 52945274) is 5-hydroxy-2-(pentylsulfanylmethyl)pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-(pentylsulfanylmethyl)pyran-4-one?
The canonical SMILES for 5-hydroxy-2-(pentylsulfanylmethyl)pyran-4-one is CCCCCSCc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-(pentylsulfanylmethyl)pyran-4-one?
The InChIKey is BSUYJCKSLPFPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-2-3-4-5-15-8-9-6-10(12)11(13)7-14-9/h6-7,13H,2-5,8H2,1H3.
What are the key properties of 5-hydroxy-2-(pentylsulfanylmethyl)pyran-4-one?
5-hydroxy-2-(pentylsulfanylmethyl)pyran-4-one has a molecular weight of 228.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(pentylsulfanylmethyl)pyran-4-one is sourced from PubChem (CID 52945274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).