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

C14H22O3S — CID 52947900

IUPAC5-hydroxy-2-(octylsulfanylmethyl)pyran-4-one
SMILESCCCCCCCCSCc1cc(=O)c(O)co1
InChIInChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-18-11-12-9-13(15)14(16)10-17-12/h9-10,16H,2-8,11H2,1H3
InChIKeyXLEDXHZBLXMDOX-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.94
Rot. Bonds9

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

5-hydroxy-2-(octylsulfanylmethyl)pyran-4-one (PubChem CID 52947900) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 5-hydroxy-2-(octylsulfanylmethyl)pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(octylsulfanylmethyl)pyran-4-one
PubChem CID52947900
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name5-hydroxy-2-(octylsulfanylmethyl)pyran-4-one
SMILESCCCCCCCCSCc1cc(=O)c(O)co1
InChIInChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-18-11-12-9-13(15)14(16)10-17-12/h9-10,16H,2-8,11H2,1H3
InChIKeyXLEDXHZBLXMDOX-UHFFFAOYSA-N
XLogP3.94
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.94
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-(octylsulfanylmethyl)pyran-4-one?
The IUPAC name of 5-hydroxy-2-(octylsulfanylmethyl)pyran-4-one (CID 52947900) is 5-hydroxy-2-(octylsulfanylmethyl)pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-(octylsulfanylmethyl)pyran-4-one?
The canonical SMILES for 5-hydroxy-2-(octylsulfanylmethyl)pyran-4-one is CCCCCCCCSCc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-(octylsulfanylmethyl)pyran-4-one?
The InChIKey is XLEDXHZBLXMDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-18-11-12-9-13(15)14(16)10-17-12/h9-10,16H,2-8,11H2,1H3.
What are the key properties of 5-hydroxy-2-(octylsulfanylmethyl)pyran-4-one?
5-hydroxy-2-(octylsulfanylmethyl)pyran-4-one has a molecular weight of 270.39 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(octylsulfanylmethyl)pyran-4-one is sourced from PubChem (CID 52947900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).