1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one

C12H23NO3S — CID 89481234

IUPAC1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one
SMILESCCC[C@@H]([C@@H](C)S(C)(=O)=O)N1CCCCC1=O
InChIInChI=1S/C12H23NO3S/c1-4-7-11(10(2)17(3,15)16)13-9-6-5-8-12(13)14/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyVWLHJSLDLBVOJS-MNOVXSKESA-N
MW261.39 g/mol
LogP1.60
Rot. Bonds5

About 1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one

1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one (PubChem CID 89481234) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one
PubChem CID89481234
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one
SMILESCCC[C@@H]([C@@H](C)S(C)(=O)=O)N1CCCCC1=O
InChIInChI=1S/C12H23NO3S/c1-4-7-11(10(2)17(3,15)16)13-9-6-5-8-12(13)14/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyVWLHJSLDLBVOJS-MNOVXSKESA-N
XLogP1.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one?
The IUPAC name of 1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one (CID 89481234) is 1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one.
What is the SMILES notation for 1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one?
The canonical SMILES for 1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one is CCC[C@@H]([C@@H](C)S(C)(=O)=O)N1CCCCC1=O.
What is the InChIKey of 1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one?
The InChIKey is VWLHJSLDLBVOJS-MNOVXSKESA-N. The full InChI is InChI=1S/C12H23NO3S/c1-4-7-11(10(2)17(3,15)16)13-9-6-5-8-12(13)14/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of 1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one?
1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one has a molecular weight of 261.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-methylsulfonylhexan-3-yl]piperidin-2-one is sourced from PubChem (CID 89481234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).