3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane

C10H18BrNO3S — CID 80667828

IUPAC3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESCOCCS(=O)(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C10H18BrNO3S/c1-15-4-5-16(13,14)12-9-2-3-10(12)7-8(11)6-9/h8-10H,2-7H2,1H3
InChIKeyYJLDQYJSVQJJKI-UHFFFAOYSA-N
MW312.23 g/mol
LogP1.35
Rot. Bonds4

About 3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane

3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane (PubChem CID 80667828) has the molecular formula C10H18BrNO3S and a molecular weight of 312.23 g/mol. Its IUPAC name is 3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane
PubChem CID80667828
Molecular FormulaC10H18BrNO3S
Molecular Weight312.23 g/mol
Exact Mass311.02
IUPAC Name3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESCOCCS(=O)(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C10H18BrNO3S/c1-15-4-5-16(13,14)12-9-2-3-10(12)7-8(11)6-9/h8-10H,2-7H2,1H3
InChIKeyYJLDQYJSVQJJKI-UHFFFAOYSA-N
XLogP1.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-8-(2-methoxyethylsulfonyl)-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-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane (CID 80667828) is 3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane is COCCS(=O)(=O)N1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is YJLDQYJSVQJJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3S/c1-15-4-5-16(13,14)12-9-2-3-10(12)7-8(11)6-9/h8-10H,2-7H2,1H3.
What are the key properties of 3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane?
3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 312.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80667828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).