2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane

C7H13NO2S — CID 90309930

IUPAC2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane
SMILESCC1CC2CC1N2S(C)(=O)=O
InChIInChI=1S/C7H13NO2S/c1-5-3-6-4-7(5)8(6)11(2,9)10/h5-7H,3-4H2,1-2H3
InChIKeyMNKUNJVUZOFFCQ-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.43
Rot. Bonds1

About 2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane

2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane (PubChem CID 90309930) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane
PubChem CID90309930
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane
SMILESCC1CC2CC1N2S(C)(=O)=O
InChIInChI=1S/C7H13NO2S/c1-5-3-6-4-7(5)8(6)11(2,9)10/h5-7H,3-4H2,1-2H3
InChIKeyMNKUNJVUZOFFCQ-UHFFFAOYSA-N
XLogP0.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane?
The IUPAC name of 2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane (CID 90309930) is 2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane?
The canonical SMILES for 2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane is CC1CC2CC1N2S(C)(=O)=O.
What is the InChIKey of 2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane?
The InChIKey is MNKUNJVUZOFFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5-3-6-4-7(5)8(6)11(2,9)10/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane?
2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane has a molecular weight of 175.25 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-5-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 90309930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).