3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

C12H21FO3S — CID 171952252

IUPAC3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(CCCCCF)C2
InChIInChI=1S/C12H21FO3S/c13-7-3-1-2-6-12(14)8-10-4-5-11(9-12)17(10,15)16/h10-11,14H,1-9H2
InChIKeyABFPAUAYDIFTBR-UHFFFAOYSA-N
MW264.36 g/mol
LogP1.99
Rot. Bonds5

About 3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171952252) has the molecular formula C12H21FO3S and a molecular weight of 264.36 g/mol. Its IUPAC name is 3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171952252
Molecular FormulaC12H21FO3S
Molecular Weight264.36 g/mol
Exact Mass264.12
IUPAC Name3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(CCCCCF)C2
InChIInChI=1S/C12H21FO3S/c13-7-3-1-2-6-12(14)8-10-4-5-11(9-12)17(10,15)16/h10-11,14H,1-9H2
InChIKeyABFPAUAYDIFTBR-UHFFFAOYSA-N
XLogP1.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171952252) is 3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(CCCCCF)C2.
What is the InChIKey of 3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is ABFPAUAYDIFTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO3S/c13-7-3-1-2-6-12(14)8-10-4-5-11(9-12)17(10,15)16/h10-11,14H,1-9H2.
What are the key properties of 3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 264.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoropentyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171952252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).