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

C12H22BrNO2S — CID 80666643

IUPAC3-bromo-8-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESCC(C)(C)CS(=O)(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C12H22BrNO2S/c1-12(2,3)8-17(15,16)14-10-4-5-11(14)7-9(13)6-10/h9-11H,4-8H2,1-3H3
InChIKeyBCLBMOJDDBCTLB-UHFFFAOYSA-N
MW324.28 g/mol
LogP2.75
Rot. Bonds2

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

3-bromo-8-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane (PubChem CID 80666643) has the molecular formula C12H22BrNO2S and a molecular weight of 324.28 g/mol. Its IUPAC name is 3-bromo-8-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane
PubChem CID80666643
Molecular FormulaC12H22BrNO2S
Molecular Weight324.28 g/mol
Exact Mass323.06
IUPAC Name3-bromo-8-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESCC(C)(C)CS(=O)(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C12H22BrNO2S/c1-12(2,3)8-17(15,16)14-10-4-5-11(14)7-9(13)6-10/h9-11H,4-8H2,1-3H3
InChIKeyBCLBMOJDDBCTLB-UHFFFAOYSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane (CID 80666643) is 3-bromo-8-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane is CC(C)(C)CS(=O)(=O)N1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is BCLBMOJDDBCTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2S/c1-12(2,3)8-17(15,16)14-10-4-5-11(14)7-9(13)6-10/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-bromo-8-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane?
3-bromo-8-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 324.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80666643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).