2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one

C8H11FO3S — CID 171951010

IUPAC2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1F)S2(=O)=O
InChIInChI=1S/C8H11FO3S/c9-8-6(10)4-5-2-1-3-7(8)13(5,11)12/h5,7-8H,1-4H2
InChIKeyFOHBVFSCBPJKGE-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.63
Rot. Bonds

About 2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one

2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one (PubChem CID 171951010) has the molecular formula C8H11FO3S and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one
PubChem CID171951010
Molecular FormulaC8H11FO3S
Molecular Weight206.24 g/mol
Exact Mass206.04
IUPAC Name2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1F)S2(=O)=O
InChIInChI=1S/C8H11FO3S/c9-8-6(10)4-5-2-1-3-7(8)13(5,11)12/h5,7-8H,1-4H2
InChIKeyFOHBVFSCBPJKGE-UHFFFAOYSA-N
XLogP0.63
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol
CID 99952895
8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide
CID 177255740
(2S)-2-fluorocyclopropan-1-one
CID 71362545
cis-(2R,3S)-2-fluoro-3-(hydroxymethyl)cyclobutan-1-one
CID 66739674
1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one
CID 59961278
methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate
CID 171951483
3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171973710
trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one
CID 23235246
(1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide
CID 98555363
9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171951267
(1S,5S)-bicyclo[3.2.0]heptan-6-one;(1R,5R)-bicyclo[3.2.0]heptan-6-one
CID 161069334
9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-amine
CID 171951254

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one (CID 171951010) is 2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one is O=C1CC2CCCC(C1F)S2(=O)=O.
What is the InChIKey of 2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one?
The InChIKey is FOHBVFSCBPJKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO3S/c9-8-6(10)4-5-2-1-3-7(8)13(5,11)12/h5,7-8H,1-4H2.
What are the key properties of 2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one?
2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one has a molecular weight of 206.24 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 171951010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).