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

C11H17F3O3S — CID 171964309

IUPAC8,8-dioxo-3-(4,4,4-trifluorobutyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(CCCC(F)(F)F)C2
InChIInChI=1S/C11H17F3O3S/c12-11(13,14)5-1-4-10(15)6-8-2-3-9(7-10)18(8,16)17/h8-9,15H,1-7H2
InChIKeyAGQSRUDRMALPRG-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.19
Rot. Bonds3

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

8,8-dioxo-3-(4,4,4-trifluorobutyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171964309) has the molecular formula C11H17F3O3S and a molecular weight of 286.32 g/mol. Its IUPAC name is 8,8-dioxo-3-(4,4,4-trifluorobutyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8,8-dioxo-3-(4,4,4-trifluorobutyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171964309
Molecular FormulaC11H17F3O3S
Molecular Weight286.32 g/mol
Exact Mass286.09
IUPAC Name8,8-dioxo-3-(4,4,4-trifluorobutyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(CCCC(F)(F)F)C2
InChIInChI=1S/C11H17F3O3S/c12-11(13,14)5-1-4-10(15)6-8-2-3-9(7-10)18(8,16)17/h8-9,15H,1-7H2
InChIKeyAGQSRUDRMALPRG-UHFFFAOYSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8,8-dioxo-3-(4,4,4-trifluorobutyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8,8-dioxo-3-(4,4,4-trifluorobutyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171964309) is 8,8-dioxo-3-(4,4,4-trifluorobutyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8,8-dioxo-3-(4,4,4-trifluorobutyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8,8-dioxo-3-(4,4,4-trifluorobutyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(CCCC(F)(F)F)C2.
What is the InChIKey of 8,8-dioxo-3-(4,4,4-trifluorobutyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is AGQSRUDRMALPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3S/c12-11(13,14)5-1-4-10(15)6-8-2-3-9(7-10)18(8,16)17/h8-9,15H,1-7H2.
What are the key properties of 8,8-dioxo-3-(4,4,4-trifluorobutyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol?
8,8-dioxo-3-(4,4,4-trifluorobutyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 286.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dioxo-3-(4,4,4-trifluorobutyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171964309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).