4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol

C8H12F2O3S — CID 171936925

IUPAC4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol
SMILESO=S1(=O)C2CCC1CC(F)(F)C(O)C2
InChIInChI=1S/C8H12F2O3S/c9-8(10)4-6-2-1-5(3-7(8)11)14(6,12)13/h5-7,11H,1-4H2
InChIKeyOTQMWFRDFSTONH-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.72
Rot. Bonds

About 4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol

4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol (PubChem CID 171936925) has the molecular formula C8H12F2O3S and a molecular weight of 226.24 g/mol. Its IUPAC name is 4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol.

Molecular Properties

Compound Name4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol
PubChem CID171936925
Molecular FormulaC8H12F2O3S
Molecular Weight226.24 g/mol
Exact Mass226.05
IUPAC Name4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol
SMILESO=S1(=O)C2CCC1CC(F)(F)C(O)C2
InChIInChI=1S/C8H12F2O3S/c9-8(10)4-6-2-1-5(3-7(8)11)14(6,12)13/h5-7,11H,1-4H2
InChIKeyOTQMWFRDFSTONH-UHFFFAOYSA-N
XLogP0.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol
CID 161050588
(2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol
CID 161050589
4-(1,1-Dioxothiolan-2-yl)-3-fluorobutan-2-ol
CID 105464113
1-(1,1-Dioxothiolan-2-yl)-1,1-difluoropropan-2-ol
CID 105467505
4-(1,1-Dioxothiolan-2-yl)-3,3-difluorobutan-2-ol
CID 105485479
4,4-Difluoro-9-thiabicyclo[4.2.1]nonan-3-ol
CID 171936923
4,4-Difluoro-9-oxo-9lambda4-thiabicyclo[4.2.1]nonan-3-ol
CID 171936924
4,4-Difluoro-10,10-dioxo-10lambda6-thiabicyclo[4.3.1]decan-3-ol
CID 171936934
9-Oxo-4-(trifluoromethyl)-9lambda4-thiabicyclo[4.2.1]nonan-3-ol
CID 171936972
9,9-Dioxo-4-(trifluoromethyl)-9lambda6-thiabicyclo[4.2.1]nonan-3-ol
CID 171936973
9-Oxo-9lambda4-thiabicyclo[4.2.1]nonan-3-ol
CID 171937020
9,9-Dioxo-9lambda6-thiabicyclo[4.2.1]nonan-3-ol
CID 171937021

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol?
The IUPAC name of 4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol (CID 171936925) is 4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol.
What is the SMILES notation for 4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol?
The canonical SMILES for 4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol is O=S1(=O)C2CCC1CC(F)(F)C(O)C2.
What is the InChIKey of 4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol?
The InChIKey is OTQMWFRDFSTONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3S/c9-8(10)4-6-2-1-5(3-7(8)11)14(6,12)13/h5-7,11H,1-4H2.
What are the key properties of 4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol?
4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol has a molecular weight of 226.24 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-9,9-dioxo-9λ6-thiabicyclo[4.2.1]nonan-3-ol is sourced from PubChem (CID 171936925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).