1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one

C12H19NO4S — CID 64640780

IUPAC1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one
SMILESO=C1CCN(C(=O)CS(=O)C2CCOCC2)CC1
InChIInChI=1S/C12H19NO4S/c14-10-1-5-13(6-2-10)12(15)9-18(16)11-3-7-17-8-4-11/h11H,1-9H2
InChIKeyCXWGMSGAIYLBJO-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.11
Rot. Bonds3

About 1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one

1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one (PubChem CID 64640780) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one
PubChem CID64640780
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one
SMILESO=C1CCN(C(=O)CS(=O)C2CCOCC2)CC1
InChIInChI=1S/C12H19NO4S/c14-10-1-5-13(6-2-10)12(15)9-18(16)11-3-7-17-8-4-11/h11H,1-9H2
InChIKeyCXWGMSGAIYLBJO-UHFFFAOYSA-N
XLogP0.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one?
The IUPAC name of 1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one (CID 64640780) is 1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one?
The canonical SMILES for 1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one is O=C1CCN(C(=O)CS(=O)C2CCOCC2)CC1.
What is the InChIKey of 1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one?
The InChIKey is CXWGMSGAIYLBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c14-10-1-5-13(6-2-10)12(15)9-18(16)11-3-7-17-8-4-11/h11H,1-9H2.
What are the key properties of 1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one?
1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one has a molecular weight of 273.35 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-ylsulfinyl)acetyl]piperidin-4-one is sourced from PubChem (CID 64640780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).