3-methyl-1-methylsulfonylpiperidin-4-one

C7H13NO3S — CID 67386424

IUPAC3-methyl-1-methylsulfonylpiperidin-4-one
SMILESCC1CN(S(C)(=O)=O)CCC1=O
InChIInChI=1S/C7H13NO3S/c1-6-5-8(12(2,10)11)4-3-7(6)9/h6H,3-5H2,1-2H3
InChIKeyWSMNJPUPEPWHIO-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.14
Rot. Bonds1

About 3-methyl-1-methylsulfonylpiperidin-4-one

3-methyl-1-methylsulfonylpiperidin-4-one (PubChem CID 67386424) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-methyl-1-methylsulfonylpiperidin-4-one.

Molecular Properties

Compound Name3-methyl-1-methylsulfonylpiperidin-4-one
PubChem CID67386424
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name3-methyl-1-methylsulfonylpiperidin-4-one
SMILESCC1CN(S(C)(=O)=O)CCC1=O
InChIInChI=1S/C7H13NO3S/c1-6-5-8(12(2,10)11)4-3-7(6)9/h6H,3-5H2,1-2H3
InChIKeyWSMNJPUPEPWHIO-UHFFFAOYSA-N
XLogP-0.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfonylpiperidin-4-one?
The IUPAC name of 3-methyl-1-methylsulfonylpiperidin-4-one (CID 67386424) is 3-methyl-1-methylsulfonylpiperidin-4-one.
What is the SMILES notation for 3-methyl-1-methylsulfonylpiperidin-4-one?
The canonical SMILES for 3-methyl-1-methylsulfonylpiperidin-4-one is CC1CN(S(C)(=O)=O)CCC1=O.
What is the InChIKey of 3-methyl-1-methylsulfonylpiperidin-4-one?
The InChIKey is WSMNJPUPEPWHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-6-5-8(12(2,10)11)4-3-7(6)9/h6H,3-5H2,1-2H3.
What are the key properties of 3-methyl-1-methylsulfonylpiperidin-4-one?
3-methyl-1-methylsulfonylpiperidin-4-one has a molecular weight of 191.25 g/mol, XLogP of -0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfonylpiperidin-4-one is sourced from PubChem (CID 67386424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).