2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone

C14H16FNOS — CID 164882525

IUPAC2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone
SMILESO=C(c1ccc(S)c(F)c1)N1CC2CCC1CC2
InChIInChI=1S/C14H16FNOS/c15-12-7-10(3-6-13(12)18)14(17)16-8-9-1-4-11(16)5-2-9/h3,6-7,9,11,18H,1-2,4-5,8H2
InChIKeyHRDUSTUBEZAQLO-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.13
Rot. Bonds1

About 2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone

2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone (PubChem CID 164882525) has the molecular formula C14H16FNOS and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone
PubChem CID164882525
Molecular FormulaC14H16FNOS
Molecular Weight265.35 g/mol
Exact Mass265.09
IUPAC Name2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone
SMILESO=C(c1ccc(S)c(F)c1)N1CC2CCC1CC2
InChIInChI=1S/C14H16FNOS/c15-12-7-10(3-6-13(12)18)14(17)16-8-9-1-4-11(16)5-2-9/h3,6-7,9,11,18H,1-2,4-5,8H2
InChIKeyHRDUSTUBEZAQLO-UHFFFAOYSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone?
The IUPAC name of 2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone (CID 164882525) is 2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone.
What is the SMILES notation for 2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone?
The canonical SMILES for 2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone is O=C(c1ccc(S)c(F)c1)N1CC2CCC1CC2.
What is the InChIKey of 2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone?
The InChIKey is HRDUSTUBEZAQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNOS/c15-12-7-10(3-6-13(12)18)14(17)16-8-9-1-4-11(16)5-2-9/h3,6-7,9,11,18H,1-2,4-5,8H2.
What are the key properties of 2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone?
2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone has a molecular weight of 265.35 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone is sourced from PubChem (CID 164882525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).