1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone

C15H19NO2S — CID 57138920

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone
SMILESO=C(CS(=O)c1ccccc1)C1CN2CCC1CC2
InChIInChI=1S/C15H19NO2S/c17-15(11-19(18)13-4-2-1-3-5-13)14-10-16-8-6-12(14)7-9-16/h1-5,12,14H,6-11H2
InChIKeyCIPMZCLTSBRWSS-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.71
Rot. Bonds4

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone

1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone (PubChem CID 57138920) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone
PubChem CID57138920
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone
SMILESO=C(CS(=O)c1ccccc1)C1CN2CCC1CC2
InChIInChI=1S/C15H19NO2S/c17-15(11-19(18)13-4-2-1-3-5-13)14-10-16-8-6-12(14)7-9-16/h1-5,12,14H,6-11H2
InChIKeyCIPMZCLTSBRWSS-UHFFFAOYSA-N
XLogP1.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone (CID 57138920) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone is O=C(CS(=O)c1ccccc1)C1CN2CCC1CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone?
The InChIKey is CIPMZCLTSBRWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c17-15(11-19(18)13-4-2-1-3-5-13)14-10-16-8-6-12(14)7-9-16/h1-5,12,14H,6-11H2.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone?
1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone has a molecular weight of 277.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(benzenesulfinyl)ethanone is sourced from PubChem (CID 57138920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).