1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone

C12H23NO3S — CID 71985824

IUPAC1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone
SMILESCCCS(=O)(=O)CC(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C12H23NO3S/c1-4-8-17(15,16)9-12(14)13-10(2)6-5-7-11(13)3/h10-11H,4-9H2,1-3H3/t10-,11+
InChIKeyLEIIDGIOHOGZKP-PHIMTYICSA-N
MW261.39 g/mol
LogP1.60
Rot. Bonds4

About 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone (PubChem CID 71985824) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone
PubChem CID71985824
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone
SMILESCCCS(=O)(=O)CC(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C12H23NO3S/c1-4-8-17(15,16)9-12(14)13-10(2)6-5-7-11(13)3/h10-11H,4-9H2,1-3H3/t10-,11+
InChIKeyLEIIDGIOHOGZKP-PHIMTYICSA-N
XLogP1.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone (CID 71985824) is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone is CCCS(=O)(=O)CC(=O)N1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone?
The InChIKey is LEIIDGIOHOGZKP-PHIMTYICSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-4-8-17(15,16)9-12(14)13-10(2)6-5-7-11(13)3/h10-11H,4-9H2,1-3H3/t10-,11+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone?
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone has a molecular weight of 261.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-propylsulfonylethanone is sourced from PubChem (CID 71985824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).