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

C10H16BrNO2S — CID 80667183

IUPAC3-bromo-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(C1CC1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C10H16BrNO2S/c11-7-5-8-1-2-9(6-7)12(8)15(13,14)10-3-4-10/h7-10H,1-6H2
InChIKeyQLJIDZGKZARSRI-UHFFFAOYSA-N
MW294.21 g/mol
LogP1.87
Rot. Bonds2

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

3-bromo-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 80667183) has the molecular formula C10H16BrNO2S and a molecular weight of 294.21 g/mol. Its IUPAC name is 3-bromo-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID80667183
Molecular FormulaC10H16BrNO2S
Molecular Weight294.21 g/mol
Exact Mass293.01
IUPAC Name3-bromo-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(C1CC1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C10H16BrNO2S/c11-7-5-8-1-2-9(6-7)12(8)15(13,14)10-3-4-10/h7-10H,1-6H2
InChIKeyQLJIDZGKZARSRI-UHFFFAOYSA-N
XLogP1.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 51.87
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-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane (CID 80667183) is 3-bromo-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane is O=S(=O)(C1CC1)N1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is QLJIDZGKZARSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO2S/c11-7-5-8-1-2-9(6-7)12(8)15(13,14)10-3-4-10/h7-10H,1-6H2.
What are the key properties of 3-bromo-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane?
3-bromo-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 294.21 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80667183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).