3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane

C9H16BrNO2S — CID 80667605

IUPAC3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCCS(=O)(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C9H16BrNO2S/c1-2-14(12,13)11-8-3-4-9(11)6-7(10)5-8/h7-9H,2-6H2,1H3
InChIKeyHVERWIWBTFMPLC-UHFFFAOYSA-N
MW282.20 g/mol
LogP1.73
Rot. Bonds2

About 3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane

3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 80667605) has the molecular formula C9H16BrNO2S and a molecular weight of 282.20 g/mol. Its IUPAC name is 3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID80667605
Molecular FormulaC9H16BrNO2S
Molecular Weight282.20 g/mol
Exact Mass281.01
IUPAC Name3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCCS(=O)(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C9H16BrNO2S/c1-2-14(12,13)11-8-3-4-9(11)6-7(10)5-8/h7-9H,2-6H2,1H3
InChIKeyHVERWIWBTFMPLC-UHFFFAOYSA-N
XLogP1.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]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 3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane (CID 80667605) is 3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane is CCS(=O)(=O)N1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is HVERWIWBTFMPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2S/c1-2-14(12,13)11-8-3-4-9(11)6-7(10)5-8/h7-9H,2-6H2,1H3.
What are the key properties of 3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane?
3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 282.20 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80667605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).