3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C12H21FO2S — CID 171952251

IUPAC3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(CCCCCF)C2
InChIInChI=1S/C12H21FO2S/c13-7-3-1-2-6-12(14)8-10-4-5-11(9-12)16(10)15/h10-11,14H,1-9H2
InChIKeyWHTZFSRXTOKNKG-UHFFFAOYSA-N
MW248.36 g/mol
LogP2.32
Rot. Bonds5

About 3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171952251) has the molecular formula C12H21FO2S and a molecular weight of 248.36 g/mol. Its IUPAC name is 3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171952251
Molecular FormulaC12H21FO2S
Molecular Weight248.36 g/mol
Exact Mass248.12
IUPAC Name3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(CCCCCF)C2
InChIInChI=1S/C12H21FO2S/c13-7-3-1-2-6-12(14)8-10-4-5-11(9-12)16(10)15/h10-11,14H,1-9H2
InChIKeyWHTZFSRXTOKNKG-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.32
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-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171952251) is 3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is O=S1C2CCC1CC(O)(CCCCCF)C2.
What is the InChIKey of 3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is WHTZFSRXTOKNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO2S/c13-7-3-1-2-6-12(14)8-10-4-5-11(9-12)16(10)15/h10-11,14H,1-9H2.
What are the key properties of 3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 248.36 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoropentyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171952251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).