2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone

C16H18F2O3S — CID 171947612

IUPAC2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESO=C(Cc1ccc(F)cc1F)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H18F2O3S/c17-12-5-4-10(15(18)9-12)8-16(19)11-6-13-2-1-3-14(7-11)22(13,20)21/h4-5,9,11,13-14H,1-3,6-8H2
InChIKeyMMLDLXKRUXJYPC-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.82
Rot. Bonds3

About 2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone

2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone (PubChem CID 171947612) has the molecular formula C16H18F2O3S and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
PubChem CID171947612
Molecular FormulaC16H18F2O3S
Molecular Weight328.38 g/mol
Exact Mass328.09
IUPAC Name2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESO=C(Cc1ccc(F)cc1F)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H18F2O3S/c17-12-5-4-10(15(18)9-12)8-16(19)11-6-13-2-1-3-14(7-11)22(13,20)21/h4-5,9,11,13-14H,1-3,6-8H2
InChIKeyMMLDLXKRUXJYPC-UHFFFAOYSA-N
XLogP2.82
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone with MolForge

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Related Compounds

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941403
2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile
CID 171940115
1-cyclopropyl-2-(2,4-difluorophenyl)ethanone
CID 23138773
2-(2,4-difluorophenyl)-1-(3-ethylcyclohexyl)ethanone
CID 64560411
2-(2,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)ethanone
CID 64740615
2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171947627
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948228
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 171948121
2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-5-fluorobenzonitrile
CID 171946626
2-(4-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171948128
1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone
CID 133114383
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 171949918

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone (CID 171947612) is 2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone is O=C(Cc1ccc(F)cc1F)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The InChIKey is MMLDLXKRUXJYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O3S/c17-12-5-4-10(15(18)9-12)8-16(19)11-6-13-2-1-3-14(7-11)22(13,20)21/h4-5,9,11,13-14H,1-3,6-8H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone has a molecular weight of 328.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone is sourced from PubChem (CID 171947612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).