5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one

C12H23NO3S — CID 58332252

IUPAC5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one
SMILESCC(=O)CCCS(=O)(=O)CC[C@@H]1CCCCN1
InChIInChI=1S/C12H23NO3S/c1-11(14)5-4-9-17(15,16)10-7-12-6-2-3-8-13-12/h12-13H,2-10H2,1H3/t12-/m0/s1
InChIKeySPJMMWBHVCFAFX-LBPRGKRZSA-N
MW261.39 g/mol
LogP1.30
Rot. Bonds7

About 5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one

5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one (PubChem CID 58332252) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one.

Molecular Properties

Compound Name5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one
PubChem CID58332252
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one
SMILESCC(=O)CCCS(=O)(=O)CC[C@@H]1CCCCN1
InChIInChI=1S/C12H23NO3S/c1-11(14)5-4-9-17(15,16)10-7-12-6-2-3-8-13-12/h12-13H,2-10H2,1H3/t12-/m0/s1
InChIKeySPJMMWBHVCFAFX-LBPRGKRZSA-N
XLogP1.30
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one?
The IUPAC name of 5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one (CID 58332252) is 5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one.
What is the SMILES notation for 5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one?
The canonical SMILES for 5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one is CC(=O)CCCS(=O)(=O)CC[C@@H]1CCCCN1.
What is the InChIKey of 5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one?
The InChIKey is SPJMMWBHVCFAFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-11(14)5-4-9-17(15,16)10-7-12-6-2-3-8-13-12/h12-13H,2-10H2,1H3/t12-/m0/s1.
What are the key properties of 5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one?
5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one has a molecular weight of 261.39 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one is sourced from PubChem (CID 58332252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).