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

C14H23FO2S — CID 171938030

IUPAC6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one
SMILESO=C(CCCCCF)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C14H23FO2S/c15-8-3-1-2-7-14(16)11-9-12-5-4-6-13(10-11)18(12)17/h11-13H,1-10H2
InChIKeyATGOUFYNCQJDHX-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.17
Rot. Bonds6

About 6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one

6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one (PubChem CID 171938030) has the molecular formula C14H23FO2S and a molecular weight of 274.40 g/mol. Its IUPAC name is 6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one.

Molecular Properties

Compound Name6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one
PubChem CID171938030
Molecular FormulaC14H23FO2S
Molecular Weight274.40 g/mol
Exact Mass274.14
IUPAC Name6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one
SMILESO=C(CCCCCF)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C14H23FO2S/c15-8-3-1-2-7-14(16)11-9-12-5-4-6-13(10-11)18(12)17/h11-13H,1-10H2
InChIKeyATGOUFYNCQJDHX-UHFFFAOYSA-N
XLogP3.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.17
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 6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one?
The IUPAC name of 6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one (CID 171938030) is 6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one.
What is the SMILES notation for 6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one?
The canonical SMILES for 6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one is O=C(CCCCCF)C1CC2CCCC(C1)S2=O.
What is the InChIKey of 6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one?
The InChIKey is ATGOUFYNCQJDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO2S/c15-8-3-1-2-7-14(16)11-9-12-5-4-6-13(10-11)18(12)17/h11-13H,1-10H2.
What are the key properties of 6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one?
6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one has a molecular weight of 274.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one is sourced from PubChem (CID 171938030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).