3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione

C9H15NO4S — CID 69176667

IUPAC3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione
SMILESCS(=O)(=O)CC(=O)C(=O)C1CCCNC1
InChIInChI=1S/C9H15NO4S/c1-15(13,14)6-8(11)9(12)7-3-2-4-10-5-7/h7,10H,2-6H2,1H3
InChIKeyQGSXOKTZKQCEKK-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.83
Rot. Bonds4

About 3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione

3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione (PubChem CID 69176667) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione.

Molecular Properties

Compound Name3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione
PubChem CID69176667
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione
SMILESCS(=O)(=O)CC(=O)C(=O)C1CCCNC1
InChIInChI=1S/C9H15NO4S/c1-15(13,14)6-8(11)9(12)7-3-2-4-10-5-7/h7,10H,2-6H2,1H3
InChIKeyQGSXOKTZKQCEKK-UHFFFAOYSA-N
XLogP-0.83
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione?
The IUPAC name of 3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione (CID 69176667) is 3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione.
What is the SMILES notation for 3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione?
The canonical SMILES for 3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione is CS(=O)(=O)CC(=O)C(=O)C1CCCNC1.
What is the InChIKey of 3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione?
The InChIKey is QGSXOKTZKQCEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-15(13,14)6-8(11)9(12)7-3-2-4-10-5-7/h7,10H,2-6H2,1H3.
What are the key properties of 3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione?
3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione has a molecular weight of 233.29 g/mol, XLogP of -0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione is sourced from PubChem (CID 69176667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).