1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane

C11H20O2S — CID 91050005

IUPAC1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane
SMILESCCS(=O)(=O)C12CCC(C)(CC1)CC2
InChIInChI=1S/C11H20O2S/c1-3-14(12,13)11-7-4-10(2,5-8-11)6-9-11/h3-9H2,1-2H3
InChIKeyRWAVZCDLJGWSTQ-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.53
Rot. Bonds2

About 1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane

1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane (PubChem CID 91050005) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane
PubChem CID91050005
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane
SMILESCCS(=O)(=O)C12CCC(C)(CC1)CC2
InChIInChI=1S/C11H20O2S/c1-3-14(12,13)11-7-4-10(2,5-8-11)6-9-11/h3-9H2,1-2H3
InChIKeyRWAVZCDLJGWSTQ-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane?
The IUPAC name of 1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane (CID 91050005) is 1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane?
The canonical SMILES for 1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane is CCS(=O)(=O)C12CCC(C)(CC1)CC2.
What is the InChIKey of 1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane?
The InChIKey is RWAVZCDLJGWSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-14(12,13)11-7-4-10(2,5-8-11)6-9-11/h3-9H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane?
1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane has a molecular weight of 216.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane is sourced from PubChem (CID 91050005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).