5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one

C13H21FO2S — CID 171938710

IUPAC5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one
SMILESO=C(CCCCF)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C13H21FO2S/c14-7-2-1-6-13(15)10-8-11-4-3-5-12(9-10)17(11)16/h10-12H,1-9H2
InChIKeyMJQLHBCTGXJABF-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.78
Rot. Bonds5

About 5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one

5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one (PubChem CID 171938710) has the molecular formula C13H21FO2S and a molecular weight of 260.37 g/mol. Its IUPAC name is 5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one.

Molecular Properties

Compound Name5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one
PubChem CID171938710
Molecular FormulaC13H21FO2S
Molecular Weight260.37 g/mol
Exact Mass260.12
IUPAC Name5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one
SMILESO=C(CCCCF)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C13H21FO2S/c14-7-2-1-6-13(15)10-8-11-4-3-5-12(9-10)17(11)16/h10-12H,1-9H2
InChIKeyMJQLHBCTGXJABF-UHFFFAOYSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.78
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 5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one?
The IUPAC name of 5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one (CID 171938710) is 5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one.
What is the SMILES notation for 5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one?
The canonical SMILES for 5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one is O=C(CCCCF)C1CC2CCCC(C1)S2=O.
What is the InChIKey of 5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one?
The InChIKey is MJQLHBCTGXJABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO2S/c14-7-2-1-6-13(15)10-8-11-4-3-5-12(9-10)17(11)16/h10-12H,1-9H2.
What are the key properties of 5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one?
5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one has a molecular weight of 260.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one is sourced from PubChem (CID 171938710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).