1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane

C11H19O2S- — CID 91050004

IUPAC1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane
SMILESC[CH-]S(=O)(=O)C12CCC(C)(CC1)CC2
InChIInChI=1S/C11H19O2S/c1-3-14(12,13)11-7-4-10(2,5-8-11)6-9-11/h3H,4-9H2,1-2H3/q-1
InChIKeyHDRWCKYDQQJVAW-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.70
Rot. Bonds2

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

1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane (PubChem CID 91050004) has the molecular formula C11H19O2S- and a molecular weight of 215.34 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 CID91050004
Molecular FormulaC11H19O2S-
Molecular Weight215.34 g/mol
Exact Mass215.11
IUPAC Name1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane
SMILESC[CH-]S(=O)(=O)C12CCC(C)(CC1)CC2
InChIInChI=1S/C11H19O2S/c1-3-14(12,13)11-7-4-10(2,5-8-11)6-9-11/h3H,4-9H2,1-2H3/q-1
InChIKeyHDRWCKYDQQJVAW-UHFFFAOYSA-N
XLogP2.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 91050004) 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 C[CH-]S(=O)(=O)C12CCC(C)(CC1)CC2.
What is the InChIKey of 1-ethylsulfonyl-4-methylbicyclo[2.2.2]octane?
The InChIKey is HDRWCKYDQQJVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O2S/c1-3-14(12,13)11-7-4-10(2,5-8-11)6-9-11/h3H,4-9H2,1-2H3/q-1.
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 215.34 g/mol, XLogP of 2.70, 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 91050004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).