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

C12H20BrNO3S — CID 80667177

IUPAC3-bromo-8-(oxolan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CC1CCCO1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C12H20BrNO3S/c13-9-6-10-3-4-11(7-9)14(10)18(15,16)8-12-2-1-5-17-12/h9-12H,1-8H2
InChIKeyKQTOJOTWHXQNKB-UHFFFAOYSA-N
MW338.27 g/mol
LogP1.89
Rot. Bonds3

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

3-bromo-8-(oxolan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane (PubChem CID 80667177) has the molecular formula C12H20BrNO3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 3-bromo-8-(oxolan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-(oxolan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane
PubChem CID80667177
Molecular FormulaC12H20BrNO3S
Molecular Weight338.27 g/mol
Exact Mass337.03
IUPAC Name3-bromo-8-(oxolan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CC1CCCO1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C12H20BrNO3S/c13-9-6-10-3-4-11(7-9)14(10)18(15,16)8-12-2-1-5-17-12/h9-12H,1-8H2
InChIKeyKQTOJOTWHXQNKB-UHFFFAOYSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(oxolan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-(oxolan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane (CID 80667177) is 3-bromo-8-(oxolan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-(oxolan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-(oxolan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane is O=S(=O)(CC1CCCO1)N1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-(oxolan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is KQTOJOTWHXQNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3S/c13-9-6-10-3-4-11(7-9)14(10)18(15,16)8-12-2-1-5-17-12/h9-12H,1-8H2.
What are the key properties of 3-bromo-8-(oxolan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane?
3-bromo-8-(oxolan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 338.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(oxolan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80667177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).