2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one

C12H18O4S — CID 52947901

IUPAC2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one
SMILESCCCCCCS(=O)Cc1cc(=O)c(O)co1
InChIInChI=1S/C12H18O4S/c1-2-3-4-5-6-17(15)9-10-7-11(13)12(14)8-16-10/h7-8,14H,2-6,9H2,1H3
InChIKeyJJUXBNLPFGEFQH-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.17
Rot. Bonds7

About 2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one

2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one (PubChem CID 52947901) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one
PubChem CID52947901
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one
SMILESCCCCCCS(=O)Cc1cc(=O)c(O)co1
InChIInChI=1S/C12H18O4S/c1-2-3-4-5-6-17(15)9-10-7-11(13)12(14)8-16-10/h7-8,14H,2-6,9H2,1H3
InChIKeyJJUXBNLPFGEFQH-UHFFFAOYSA-N
XLogP2.17
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one (CID 52947901) is 2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one is CCCCCCS(=O)Cc1cc(=O)c(O)co1.
What is the InChIKey of 2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one?
The InChIKey is JJUXBNLPFGEFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-2-3-4-5-6-17(15)9-10-7-11(13)12(14)8-16-10/h7-8,14H,2-6,9H2,1H3.
What are the key properties of 2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one?
2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one has a molecular weight of 258.34 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylsulfinylmethyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 52947901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).