5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane

C9H17NO2S — CID 90179055

IUPAC5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane
SMILESCCC1CC2CC1CN2S(C)(=O)=O
InChIInChI=1S/C9H17NO2S/c1-3-7-4-9-5-8(7)6-10(9)13(2,11)12/h7-9H,3-6H2,1-2H3
InChIKeyULOGETOYQMXJCX-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.07
Rot. Bonds2

About 5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane

5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane (PubChem CID 90179055) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane
PubChem CID90179055
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane
SMILESCCC1CC2CC1CN2S(C)(=O)=O
InChIInChI=1S/C9H17NO2S/c1-3-7-4-9-5-8(7)6-10(9)13(2,11)12/h7-9H,3-6H2,1-2H3
InChIKeyULOGETOYQMXJCX-UHFFFAOYSA-N
XLogP1.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane (CID 90179055) is 5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane is CCC1CC2CC1CN2S(C)(=O)=O.
What is the InChIKey of 5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is ULOGETOYQMXJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-3-7-4-9-5-8(7)6-10(9)13(2,11)12/h7-9H,3-6H2,1-2H3.
What are the key properties of 5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane?
5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 203.31 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 90179055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).