3-(2-tert-butylsulfonylethyl)piperidin-4-one

C11H21NO3S — CID 106727094

IUPAC3-(2-tert-butylsulfonylethyl)piperidin-4-one
SMILESCC(C)(C)S(=O)(=O)CCC1CNCCC1=O
InChIInChI=1S/C11H21NO3S/c1-11(2,3)16(14,15)7-5-9-8-12-6-4-10(9)13/h9,12H,4-8H2,1-3H3
InChIKeyODAQMOMQFCIVHH-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.77
Rot. Bonds3

About 3-(2-tert-butylsulfonylethyl)piperidin-4-one

3-(2-tert-butylsulfonylethyl)piperidin-4-one (PubChem CID 106727094) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethyl)piperidin-4-one.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethyl)piperidin-4-one
PubChem CID106727094
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name3-(2-tert-butylsulfonylethyl)piperidin-4-one
SMILESCC(C)(C)S(=O)(=O)CCC1CNCCC1=O
InChIInChI=1S/C11H21NO3S/c1-11(2,3)16(14,15)7-5-9-8-12-6-4-10(9)13/h9,12H,4-8H2,1-3H3
InChIKeyODAQMOMQFCIVHH-UHFFFAOYSA-N
XLogP0.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1,1-Dioxo-4-(propan-2-ylamino)thian-4-yl]-2-methylpropan-1-one
CID 22893153
4-[3-(2-Methylpropylsulfonyl)propyl]piperidine
CID 56997394
4-(3-Butylsulfonylpropyl)piperidine
CID 57078100
5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one
CID 58332252
5-Methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one
CID 58364444
1-[4-(Pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone
CID 59066090
3-Methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione
CID 69176667
4-(3-Ethylsulfonylpropyl)piperidine
CID 106779373
1-[4-(Ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one
CID 118218253
1-[4-(Methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one
CID 118218254
1-[1,1-Dioxo-4-(propylaminomethyl)thian-4-yl]propan-1-one
CID 118218258
1-[1,1-Dioxo-4-(propylaminomethyl)thian-4-yl]ethanone
CID 118221238

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethyl)piperidin-4-one?
The IUPAC name of 3-(2-tert-butylsulfonylethyl)piperidin-4-one (CID 106727094) is 3-(2-tert-butylsulfonylethyl)piperidin-4-one.
What is the SMILES notation for 3-(2-tert-butylsulfonylethyl)piperidin-4-one?
The canonical SMILES for 3-(2-tert-butylsulfonylethyl)piperidin-4-one is CC(C)(C)S(=O)(=O)CCC1CNCCC1=O.
What is the InChIKey of 3-(2-tert-butylsulfonylethyl)piperidin-4-one?
The InChIKey is ODAQMOMQFCIVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-11(2,3)16(14,15)7-5-9-8-12-6-4-10(9)13/h9,12H,4-8H2,1-3H3.
What are the key properties of 3-(2-tert-butylsulfonylethyl)piperidin-4-one?
3-(2-tert-butylsulfonylethyl)piperidin-4-one has a molecular weight of 247.36 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfonylethyl)piperidin-4-one is sourced from PubChem (CID 106727094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).