3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

C11H19FO3S — CID 171952931

IUPAC3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(CCCCF)C2
InChIInChI=1S/C11H19FO3S/c12-6-2-1-5-11(13)7-9-3-4-10(8-11)16(9,14)15/h9-10,13H,1-8H2
InChIKeyPSUMMMCFFLQIGC-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.60
Rot. Bonds4

About 3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171952931) has the molecular formula C11H19FO3S and a molecular weight of 250.33 g/mol. Its IUPAC name is 3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171952931
Molecular FormulaC11H19FO3S
Molecular Weight250.33 g/mol
Exact Mass250.10
IUPAC Name3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(CCCCF)C2
InChIInChI=1S/C11H19FO3S/c12-6-2-1-5-11(13)7-9-3-4-10(8-11)16(9,14)15/h9-10,13H,1-8H2
InChIKeyPSUMMMCFFLQIGC-UHFFFAOYSA-N
XLogP1.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.60
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-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171952931) is 3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(CCCCF)C2.
What is the InChIKey of 3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is PSUMMMCFFLQIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO3S/c12-6-2-1-5-11(13)7-9-3-4-10(8-11)16(9,14)15/h9-10,13H,1-8H2.
What are the key properties of 3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 250.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobutyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171952931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).