3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane

C17H24FNS — CID 97356324

IUPAC3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane
SMILESFc1ccc(SCCCN2CC3CCC(CC3)C2)cc1
InChIInChI=1S/C17H24FNS/c18-16-6-8-17(9-7-16)20-11-1-10-19-12-14-2-3-15(13-19)5-4-14/h6-9,14-15H,1-5,10-13H2
InChIKeyWSDSKWSNMPQFFV-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.43
Rot. Bonds5

About 3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane

3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane (PubChem CID 97356324) has the molecular formula C17H24FNS and a molecular weight of 293.45 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane
PubChem CID97356324
Molecular FormulaC17H24FNS
Molecular Weight293.45 g/mol
Exact Mass293.16
IUPAC Name3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane
SMILESFc1ccc(SCCCN2CC3CCC(CC3)C2)cc1
InChIInChI=1S/C17H24FNS/c18-16-6-8-17(9-7-16)20-11-1-10-19-12-14-2-3-15(13-19)5-4-14/h6-9,14-15H,1-5,10-13H2
InChIKeyWSDSKWSNMPQFFV-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane?
The IUPAC name of 3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane (CID 97356324) is 3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane.
What is the SMILES notation for 3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane?
The canonical SMILES for 3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane is Fc1ccc(SCCCN2CC3CCC(CC3)C2)cc1.
What is the InChIKey of 3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane?
The InChIKey is WSDSKWSNMPQFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNS/c18-16-6-8-17(9-7-16)20-11-1-10-19-12-14-2-3-15(13-19)5-4-14/h6-9,14-15H,1-5,10-13H2.
What are the key properties of 3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane?
3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane has a molecular weight of 293.45 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane is sourced from PubChem (CID 97356324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).