2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one

C9H15NO3S — CID 141451810

IUPAC2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one
SMILESCC1(C)CC(=O)C(=S(=O)=O)C(C)(C)N1
InChIInChI=1S/C9H15NO3S/c1-8(2)5-6(11)7(14(12)13)9(3,4)10-8/h10H,5H2,1-4H3
InChIKeyGCLSUPIQPAPOEF-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.16
Rot. Bonds

About 2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one

2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one (PubChem CID 141451810) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one
PubChem CID141451810
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one
SMILESCC1(C)CC(=O)C(=S(=O)=O)C(C)(C)N1
InChIInChI=1S/C9H15NO3S/c1-8(2)5-6(11)7(14(12)13)9(3,4)10-8/h10H,5H2,1-4H3
InChIKeyGCLSUPIQPAPOEF-UHFFFAOYSA-N
XLogP0.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one?
The IUPAC name of 2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one (CID 141451810) is 2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one.
What is the SMILES notation for 2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one?
The canonical SMILES for 2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one is CC1(C)CC(=O)C(=S(=O)=O)C(C)(C)N1.
What is the InChIKey of 2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one?
The InChIKey is GCLSUPIQPAPOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-8(2)5-6(11)7(14(12)13)9(3,4)10-8/h10H,5H2,1-4H3.
What are the key properties of 2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one?
2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one has a molecular weight of 217.29 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-3-sulfonylpiperidin-4-one is sourced from PubChem (CID 141451810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).