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

C11H17F3O2S — CID 171964308

IUPAC8-oxo-3-(4,4,4-trifluorobutyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(CCCC(F)(F)F)C2
InChIInChI=1S/C11H17F3O2S/c12-11(13,14)5-1-4-10(15)6-8-2-3-9(7-10)17(8)16/h8-9,15H,1-7H2
InChIKeySICSIHCLNMAACX-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.52
Rot. Bonds3

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

8-oxo-3-(4,4,4-trifluorobutyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171964308) has the molecular formula C11H17F3O2S and a molecular weight of 270.32 g/mol. Its IUPAC name is 8-oxo-3-(4,4,4-trifluorobutyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-oxo-3-(4,4,4-trifluorobutyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171964308
Molecular FormulaC11H17F3O2S
Molecular Weight270.32 g/mol
Exact Mass270.09
IUPAC Name8-oxo-3-(4,4,4-trifluorobutyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(CCCC(F)(F)F)C2
InChIInChI=1S/C11H17F3O2S/c12-11(13,14)5-1-4-10(15)6-8-2-3-9(7-10)17(8)16/h8-9,15H,1-7H2
InChIKeySICSIHCLNMAACX-UHFFFAOYSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-3-(4,4,4-trifluorobutyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-oxo-3-(4,4,4-trifluorobutyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171964308) is 8-oxo-3-(4,4,4-trifluorobutyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-oxo-3-(4,4,4-trifluorobutyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-oxo-3-(4,4,4-trifluorobutyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol is O=S1C2CCC1CC(O)(CCCC(F)(F)F)C2.
What is the InChIKey of 8-oxo-3-(4,4,4-trifluorobutyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is SICSIHCLNMAACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2S/c12-11(13,14)5-1-4-10(15)6-8-2-3-9(7-10)17(8)16/h8-9,15H,1-7H2.
What are the key properties of 8-oxo-3-(4,4,4-trifluorobutyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
8-oxo-3-(4,4,4-trifluorobutyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 270.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-3-(4,4,4-trifluorobutyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171964308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).