2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone

C15H16F2O3S — CID 171947627

IUPAC2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone
SMILESO=C(Cc1c(F)cccc1F)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C15H16F2O3S/c16-13-2-1-3-14(17)12(13)8-15(18)9-6-10-4-5-11(7-9)21(10,19)20/h1-3,9-11H,4-8H2
InChIKeyPBQDYRQDKDKOMF-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.43
Rot. Bonds3

About 2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone

2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone (PubChem CID 171947627) has the molecular formula C15H16F2O3S and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone
PubChem CID171947627
Molecular FormulaC15H16F2O3S
Molecular Weight314.35 g/mol
Exact Mass314.08
IUPAC Name2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone
SMILESO=C(Cc1c(F)cccc1F)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C15H16F2O3S/c16-13-2-1-3-14(17)12(13)8-15(18)9-6-10-4-5-11(7-9)21(10,19)20/h1-3,9-11H,4-8H2
InChIKeyPBQDYRQDKDKOMF-UHFFFAOYSA-N
XLogP2.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone with MolForge

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Related Compounds

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948228
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941403
2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171947612
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 171949918
2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone
CID 105135754
1-(azepan-2-yl)-2-(2,6-difluorophenyl)ethanone
CID 114935433
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone
CID 171947623
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 171949468
2-(2,6-difluorophenyl)-1-(thiolan-2-yl)ethanone
CID 114931412
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171942829
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 171941294
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone
CID 114935331

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone (CID 171947627) is 2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone is O=C(Cc1c(F)cccc1F)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone?
The InChIKey is PBQDYRQDKDKOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O3S/c16-13-2-1-3-14(17)12(13)8-15(18)9-6-10-4-5-11(7-9)21(10,19)20/h1-3,9-11H,4-8H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone?
2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone has a molecular weight of 314.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone is sourced from PubChem (CID 171947627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).