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

C12H16O4S — CID 52940659

IUPAC2-(cyclohexylsulfinylmethyl)-5-hydroxypyran-4-one
SMILESO=c1cc(CS(=O)C2CCCCC2)occ1O
InChIInChI=1S/C12H16O4S/c13-11-6-9(16-7-12(11)14)8-17(15)10-4-2-1-3-5-10/h6-7,10,14H,1-5,8H2
InChIKeyWXJSMRDBFICSTC-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.93
Rot. Bonds3

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

2-(cyclohexylsulfinylmethyl)-5-hydroxypyran-4-one (PubChem CID 52940659) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(cyclohexylsulfinylmethyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(cyclohexylsulfinylmethyl)-5-hydroxypyran-4-one
PubChem CID52940659
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-(cyclohexylsulfinylmethyl)-5-hydroxypyran-4-one
SMILESO=c1cc(CS(=O)C2CCCCC2)occ1O
InChIInChI=1S/C12H16O4S/c13-11-6-9(16-7-12(11)14)8-17(15)10-4-2-1-3-5-10/h6-7,10,14H,1-5,8H2
InChIKeyWXJSMRDBFICSTC-UHFFFAOYSA-N
XLogP1.93
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylsulfinylmethyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(cyclohexylsulfinylmethyl)-5-hydroxypyran-4-one (CID 52940659) is 2-(cyclohexylsulfinylmethyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(cyclohexylsulfinylmethyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(cyclohexylsulfinylmethyl)-5-hydroxypyran-4-one is O=c1cc(CS(=O)C2CCCCC2)occ1O.
What is the InChIKey of 2-(cyclohexylsulfinylmethyl)-5-hydroxypyran-4-one?
The InChIKey is WXJSMRDBFICSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c13-11-6-9(16-7-12(11)14)8-17(15)10-4-2-1-3-5-10/h6-7,10,14H,1-5,8H2.
What are the key properties of 2-(cyclohexylsulfinylmethyl)-5-hydroxypyran-4-one?
2-(cyclohexylsulfinylmethyl)-5-hydroxypyran-4-one has a molecular weight of 256.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylsulfinylmethyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 52940659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).