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

C12H22BrNO3S — CID 80666639

IUPAC3-bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESCC(C)OCCS(=O)(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C12H22BrNO3S/c1-9(2)17-5-6-18(15,16)14-11-3-4-12(14)8-10(13)7-11/h9-12H,3-8H2,1-2H3
InChIKeyGAIQVIKRSGKMMN-UHFFFAOYSA-N
MW340.28 g/mol
LogP2.13
Rot. Bonds5

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

3-bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane (PubChem CID 80666639) has the molecular formula C12H22BrNO3S and a molecular weight of 340.28 g/mol. Its IUPAC name is 3-bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane
PubChem CID80666639
Molecular FormulaC12H22BrNO3S
Molecular Weight340.28 g/mol
Exact Mass339.05
IUPAC Name3-bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESCC(C)OCCS(=O)(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C12H22BrNO3S/c1-9(2)17-5-6-18(15,16)14-11-3-4-12(14)8-10(13)7-11/h9-12H,3-8H2,1-2H3
InChIKeyGAIQVIKRSGKMMN-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 52.13
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-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane (CID 80666639) is 3-bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane is CC(C)OCCS(=O)(=O)N1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is GAIQVIKRSGKMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO3S/c1-9(2)17-5-6-18(15,16)14-11-3-4-12(14)8-10(13)7-11/h9-12H,3-8H2,1-2H3.
What are the key properties of 3-bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane?
3-bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 340.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80666639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).