4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol

C8H12F2O2S — CID 171936924

IUPAC4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol
SMILESO=S1C2CCC1CC(F)(F)C(O)C2
InChIInChI=1S/C8H12F2O2S/c9-8(10)4-6-2-1-5(13(6)12)3-7(8)11/h5-7,11H,1-4H2
InChIKeyKQGUHOLSKWWEKY-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.06
Rot. Bonds

About 4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol

4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol (PubChem CID 171936924) has the molecular formula C8H12F2O2S and a molecular weight of 210.24 g/mol. Its IUPAC name is 4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol.

Molecular Properties

Compound Name4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol
PubChem CID171936924
Molecular FormulaC8H12F2O2S
Molecular Weight210.24 g/mol
Exact Mass210.05
IUPAC Name4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol
SMILESO=S1C2CCC1CC(F)(F)C(O)C2
InChIInChI=1S/C8H12F2O2S/c9-8(10)4-6-2-1-5(13(6)12)3-7(8)11/h5-7,11H,1-4H2
InChIKeyKQGUHOLSKWWEKY-UHFFFAOYSA-N
XLogP1.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol?
The IUPAC name of 4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol (CID 171936924) is 4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol.
What is the SMILES notation for 4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol?
The canonical SMILES for 4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol is O=S1C2CCC1CC(F)(F)C(O)C2.
What is the InChIKey of 4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol?
The InChIKey is KQGUHOLSKWWEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2S/c9-8(10)4-6-2-1-5(13(6)12)3-7(8)11/h5-7,11H,1-4H2.
What are the key properties of 4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol?
4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol has a molecular weight of 210.24 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol is sourced from PubChem (CID 171936924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).