3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C12H14FNO2S — CID 171964652

IUPAC3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1ccc(F)cn1)C2
InChIInChI=1S/C12H14FNO2S/c13-8-1-4-11(14-7-8)12(15)5-9-2-3-10(6-12)17(9)16/h1,4,7,9-10,15H,2-3,5-6H2
InChIKeyHZXBOICTLFAAIB-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.48
Rot. Bonds1

About 3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171964652) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171964652
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1ccc(F)cn1)C2
InChIInChI=1S/C12H14FNO2S/c13-8-1-4-11(14-7-8)12(15)5-9-2-3-10(6-12)17(9)16/h1,4,7,9-10,15H,2-3,5-6H2
InChIKeyHZXBOICTLFAAIB-UHFFFAOYSA-N
XLogP1.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171964652) is 3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is O=S1C2CCC1CC(O)(c1ccc(F)cn1)C2.
What is the InChIKey of 3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is HZXBOICTLFAAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c13-8-1-4-11(14-7-8)12(15)5-9-2-3-10(6-12)17(9)16/h1,4,7,9-10,15H,2-3,5-6H2.
What are the key properties of 3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 255.31 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171964652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).