3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane

C11H20BrNO2S — CID 80667174

IUPAC3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCCCCS(=O)(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C11H20BrNO2S/c1-2-3-6-16(14,15)13-10-4-5-11(13)8-9(12)7-10/h9-11H,2-8H2,1H3
InChIKeyIQIBYDBUPUIJPV-UHFFFAOYSA-N
MW310.26 g/mol
LogP2.51
Rot. Bonds4

About 3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane

3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 80667174) has the molecular formula C11H20BrNO2S and a molecular weight of 310.26 g/mol. Its IUPAC name is 3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID80667174
Molecular FormulaC11H20BrNO2S
Molecular Weight310.26 g/mol
Exact Mass309.04
IUPAC Name3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCCCCS(=O)(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C11H20BrNO2S/c1-2-3-6-16(14,15)13-10-4-5-11(13)8-9(12)7-10/h9-11H,2-8H2,1H3
InChIKeyIQIBYDBUPUIJPV-UHFFFAOYSA-N
XLogP2.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 83060009
(1R,5S)-N,N,8-trimethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide
CID 57710437
8-Ethylsulfonyl-8-azabicyclo[3.2.1]octane
CID 130813199
8-Propan-2-ylsulfonyl-8-azabicyclo[3.2.1]octane
CID 130820305
(2S)-2-(bromomethyl)-1-propylsulfonylpyrrolidine
CID 28348274
(2S)-2-(bromomethyl)-1-butylsulfonylpyrrolidine
CID 28348275
2-(Bromomethyl)-1-butylsulfonylpyrrolidine
CID 53496922
2-(Bromomethyl)-1-propylsulfonylpyrrolidine
CID 74554979
2-(2-Bromoethyl)-1-ethylsulfonylpiperidine
CID 79022526
3-Bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 80666639
3-Bromo-8-(2,2-dimethylpropylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 80666643
3-Bromo-8-(2-methylsulfonylethylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 80666852

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane (CID 80667174) is 3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane is CCCCS(=O)(=O)N1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is IQIBYDBUPUIJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2S/c1-2-3-6-16(14,15)13-10-4-5-11(13)8-9(12)7-10/h9-11H,2-8H2,1H3.
What are the key properties of 3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane?
3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 310.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-butylsulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80667174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).