3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane

C12H20BrNO3S — CID 80666959

IUPAC3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(C1CCOCC1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C12H20BrNO3S/c13-9-7-10-1-2-11(8-9)14(10)18(15,16)12-3-5-17-6-4-12/h9-12H,1-8H2
InChIKeyBLRLJIVPJDOQDP-UHFFFAOYSA-N
MW338.27 g/mol
LogP1.89
Rot. Bonds2

About 3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane

3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane (PubChem CID 80666959) has the molecular formula C12H20BrNO3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane
PubChem CID80666959
Molecular FormulaC12H20BrNO3S
Molecular Weight338.27 g/mol
Exact Mass337.03
IUPAC Name3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(C1CCOCC1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C12H20BrNO3S/c13-9-7-10-1-2-11(8-9)14(10)18(15,16)12-3-5-17-6-4-12/h9-12H,1-8H2
InChIKeyBLRLJIVPJDOQDP-UHFFFAOYSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-8-(oxan-4-ylsulfonyl)-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-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane (CID 80666959) is 3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane is O=S(=O)(C1CCOCC1)N1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is BLRLJIVPJDOQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3S/c13-9-7-10-1-2-11(8-9)14(10)18(15,16)12-3-5-17-6-4-12/h9-12H,1-8H2.
What are the key properties of 3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane?
3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 338.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(oxan-4-ylsulfonyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80666959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).