3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one

C17H21FOS — CID 171948226

IUPAC3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
SMILESO=C(CCc1ccccc1F)C1CC2CCCC(C1)S2
InChIInChI=1S/C17H21FOS/c18-16-7-2-1-4-12(16)8-9-17(19)13-10-14-5-3-6-15(11-13)20-14/h1-2,4,7,13-15H,3,5-6,8-11H2
InChIKeyQKFODEUZSVHLJY-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.39
Rot. Bonds4

About 3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one

3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one (PubChem CID 171948226) has the molecular formula C17H21FOS and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
PubChem CID171948226
Molecular FormulaC17H21FOS
Molecular Weight292.42 g/mol
Exact Mass292.13
IUPAC Name3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
SMILESO=C(CCc1ccccc1F)C1CC2CCCC(C1)S2
InChIInChI=1S/C17H21FOS/c18-16-7-2-1-4-12(16)8-9-17(19)13-10-14-5-3-6-15(11-13)20-14/h1-2,4,7,13-15H,3,5-6,8-11H2
InChIKeyQKFODEUZSVHLJY-UHFFFAOYSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-cyclopropyl-3-(2-fluorophenyl)propan-1-one
CID 63351757
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948222
tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948212
1-cyclobutyl-3-(2-methylsulfanylphenyl)propan-1-one
CID 24725961
1,5-bis(2-fluorophenyl)pentan-3-one
CID 70057472
2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171945203
(E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one
CID 171948028
3-(2-fluorophenyl)propanoic acid
CID 2063866
3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171962397
3-(2-cyclobutylphenyl)-1-cyclopropylpropan-1-one
CID 114606118
2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171949725

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one (CID 171948226) is 3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one is O=C(CCc1ccccc1F)C1CC2CCCC(C1)S2.
What is the InChIKey of 3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The InChIKey is QKFODEUZSVHLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FOS/c18-16-7-2-1-4-12(16)8-9-17(19)13-10-14-5-3-6-15(11-13)20-14/h1-2,4,7,13-15H,3,5-6,8-11H2.
What are the key properties of 3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one?
3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one has a molecular weight of 292.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one is sourced from PubChem (CID 171948226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).