3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C11H19FO2S — CID 171952930

IUPAC3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(CCCCF)C2
InChIInChI=1S/C11H19FO2S/c12-6-2-1-5-11(13)7-9-3-4-10(8-11)15(9)14/h9-10,13H,1-8H2
InChIKeyBKCPTCKNUVXSAR-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.93
Rot. Bonds4

About 3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171952930) has the molecular formula C11H19FO2S and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171952930
Molecular FormulaC11H19FO2S
Molecular Weight234.34 g/mol
Exact Mass234.11
IUPAC Name3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(CCCCF)C2
InChIInChI=1S/C11H19FO2S/c12-6-2-1-5-11(13)7-9-3-4-10(8-11)15(9)14/h9-10,13H,1-8H2
InChIKeyBKCPTCKNUVXSAR-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171952930) is 3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is O=S1C2CCC1CC(O)(CCCCF)C2.
What is the InChIKey of 3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is BKCPTCKNUVXSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO2S/c12-6-2-1-5-11(13)7-9-3-4-10(8-11)15(9)14/h9-10,13H,1-8H2.
What are the key properties of 3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 234.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobutyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171952930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).