1-(3-methylsulfonylpropanoyl)piperidin-4-one

C9H15NO4S — CID 164545442

IUPAC1-(3-methylsulfonylpropanoyl)piperidin-4-one
SMILESCS(=O)(=O)CCC(=O)N1CCC(=O)CC1
InChIInChI=1S/C9H15NO4S/c1-15(13,14)7-4-9(12)10-5-2-8(11)3-6-10/h2-7H2,1H3
InChIKeyPTZUGQPUFPUKHK-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.39
Rot. Bonds3

About 1-(3-methylsulfonylpropanoyl)piperidin-4-one

1-(3-methylsulfonylpropanoyl)piperidin-4-one (PubChem CID 164545442) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropanoyl)piperidin-4-one.

Molecular Properties

Compound Name1-(3-methylsulfonylpropanoyl)piperidin-4-one
PubChem CID164545442
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name1-(3-methylsulfonylpropanoyl)piperidin-4-one
SMILESCS(=O)(=O)CCC(=O)N1CCC(=O)CC1
InChIInChI=1S/C9H15NO4S/c1-15(13,14)7-4-9(12)10-5-2-8(11)3-6-10/h2-7H2,1H3
InChIKeyPTZUGQPUFPUKHK-UHFFFAOYSA-N
XLogP-0.39
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropanoyl)piperidin-4-one?
The IUPAC name of 1-(3-methylsulfonylpropanoyl)piperidin-4-one (CID 164545442) is 1-(3-methylsulfonylpropanoyl)piperidin-4-one.
What is the SMILES notation for 1-(3-methylsulfonylpropanoyl)piperidin-4-one?
The canonical SMILES for 1-(3-methylsulfonylpropanoyl)piperidin-4-one is CS(=O)(=O)CCC(=O)N1CCC(=O)CC1.
What is the InChIKey of 1-(3-methylsulfonylpropanoyl)piperidin-4-one?
The InChIKey is PTZUGQPUFPUKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-15(13,14)7-4-9(12)10-5-2-8(11)3-6-10/h2-7H2,1H3.
What are the key properties of 1-(3-methylsulfonylpropanoyl)piperidin-4-one?
1-(3-methylsulfonylpropanoyl)piperidin-4-one has a molecular weight of 233.29 g/mol, XLogP of -0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropanoyl)piperidin-4-one is sourced from PubChem (CID 164545442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).