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

C10H18BrNO2S — CID 80667169

IUPAC3-bromo-8-propylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCCCS(=O)(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C10H18BrNO2S/c1-2-5-15(13,14)12-9-3-4-10(12)7-8(11)6-9/h8-10H,2-7H2,1H3
InChIKeyHIMIDDRCVZFBJD-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.12
Rot. Bonds3

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

3-bromo-8-propylsulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 80667169) has the molecular formula C10H18BrNO2S and a molecular weight of 296.23 g/mol. Its IUPAC name is 3-bromo-8-propylsulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-propylsulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID80667169
Molecular FormulaC10H18BrNO2S
Molecular Weight296.23 g/mol
Exact Mass295.02
IUPAC Name3-bromo-8-propylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCCCS(=O)(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C10H18BrNO2S/c1-2-5-15(13,14)12-9-3-4-10(12)7-8(11)6-9/h8-10H,2-7H2,1H3
InChIKeyHIMIDDRCVZFBJD-UHFFFAOYSA-N
XLogP2.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.12
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-propylsulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-propylsulfonyl-8-azabicyclo[3.2.1]octane (CID 80667169) is 3-bromo-8-propylsulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-propylsulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-propylsulfonyl-8-azabicyclo[3.2.1]octane is CCCS(=O)(=O)N1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-propylsulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is HIMIDDRCVZFBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO2S/c1-2-5-15(13,14)12-9-3-4-10(12)7-8(11)6-9/h8-10H,2-7H2,1H3.
What are the key properties of 3-bromo-8-propylsulfonyl-8-azabicyclo[3.2.1]octane?
3-bromo-8-propylsulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 296.23 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-propylsulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80667169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).