3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C13H15FO2S — CID 171965109

IUPAC3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1ccccc1F)C2
InChIInChI=1S/C13H15FO2S/c14-12-4-2-1-3-11(12)13(15)7-9-5-6-10(8-13)17(9)16/h1-4,9-10,15H,5-8H2
InChIKeyXBFHTDGQDXZJBC-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.09
Rot. Bonds1

About 3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171965109) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171965109
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1ccccc1F)C2
InChIInChI=1S/C13H15FO2S/c14-12-4-2-1-3-11(12)13(15)7-9-5-6-10(8-13)17(9)16/h1-4,9-10,15H,5-8H2
InChIKeyXBFHTDGQDXZJBC-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-oxo-3-(2-phenylphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171957455
8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171962547
3-(2-fluoro-6-methoxyphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171961468
3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959076
3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171958799
2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 1446836
3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171953749
3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171964652
1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate
CID 167572674
3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol
CID 3836304
1-(2-fluorophenyl)-3-(trifluoromethyl)cyclohexan-1-ol
CID 64759665
8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171959652

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171965109) is 3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is O=S1C2CCC1CC(O)(c1ccccc1F)C2.
What is the InChIKey of 3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is XBFHTDGQDXZJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c14-12-4-2-1-3-11(12)13(15)7-9-5-6-10(8-13)17(9)16/h1-4,9-10,15H,5-8H2.
What are the key properties of 3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 254.33 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171965109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).