3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane

C13H16BrNS — CID 10685462

IUPAC3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
SMILESBrc1ccc(SC2CN3CCC2CC3)cc1
InChIInChI=1S/C13H16BrNS/c14-11-1-3-12(4-2-11)16-13-9-15-7-5-10(13)6-8-15/h1-4,10,13H,5-9H2
InChIKeyXZTZASNDFHUJCK-UHFFFAOYSA-N
MW298.25 g/mol
LogP3.64
Rot. Bonds2

About 3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane

3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane (PubChem CID 10685462) has the molecular formula C13H16BrNS and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
PubChem CID10685462
Molecular FormulaC13H16BrNS
Molecular Weight298.25 g/mol
Exact Mass297.02
IUPAC Name3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
SMILESBrc1ccc(SC2CN3CCC2CC3)cc1
InChIInChI=1S/C13H16BrNS/c14-11-1-3-12(4-2-11)16-13-9-15-7-5-10(13)6-8-15/h1-4,10,13H,5-9H2
InChIKeyXZTZASNDFHUJCK-UHFFFAOYSA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane (CID 10685462) is 3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane is Brc1ccc(SC2CN3CCC2CC3)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane?
The InChIKey is XZTZASNDFHUJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNS/c14-11-1-3-12(4-2-11)16-13-9-15-7-5-10(13)6-8-15/h1-4,10,13H,5-9H2.
What are the key properties of 3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane?
3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane has a molecular weight of 298.25 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 10685462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).