1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone

C16H17F3O2S — CID 171941452

IUPAC1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone
SMILESO=C(Cc1c(F)ccc(F)c1F)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C16H17F3O2S/c17-13-4-5-14(18)16(19)12(13)8-15(20)9-6-10-2-1-3-11(7-9)22(10)21/h4-5,9-11H,1-3,6-8H2
InChIKeyODFJZYZFSLRPPO-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.30
Rot. Bonds3

About 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone

1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone (PubChem CID 171941452) has the molecular formula C16H17F3O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone
PubChem CID171941452
Molecular FormulaC16H17F3O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone
SMILESO=C(Cc1c(F)ccc(F)c1F)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C16H17F3O2S/c17-13-4-5-14(18)16(19)12(13)8-15(20)9-6-10-2-1-3-11(7-9)22(10)21/h4-5,9-11H,1-3,6-8H2
InChIKeyODFJZYZFSLRPPO-UHFFFAOYSA-N
XLogP3.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171948152
2-(4-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171948128
1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941393
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941448
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941437
3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile
CID 171940030
(E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one
CID 171948029
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone
CID 171948326
4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one
CID 171938636
2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171947627

Frequently Asked Questions

What is the IUPAC name of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone?
The IUPAC name of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone (CID 171941452) is 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone.
What is the SMILES notation for 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone?
The canonical SMILES for 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone is O=C(Cc1c(F)ccc(F)c1F)C1CC2CCCC(C1)S2=O.
What is the InChIKey of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone?
The InChIKey is ODFJZYZFSLRPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O2S/c17-13-4-5-14(18)16(19)12(13)8-15(20)9-6-10-2-1-3-11(7-9)22(10)21/h4-5,9-11H,1-3,6-8H2.
What are the key properties of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone?
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone has a molecular weight of 330.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone is sourced from PubChem (CID 171941452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).