8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol

C13H13F3O2S — CID 171962547

IUPAC8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C13H13F3O2S/c14-9-3-4-10(15)12(16)11(9)13(17)5-7-1-2-8(6-13)19(7)18/h3-4,7-8,17H,1-2,5-6H2
InChIKeyLEJIWYDUNQBUJG-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.37
Rot. Bonds1

About 8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol

8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171962547) has the molecular formula C13H13F3O2S and a molecular weight of 290.31 g/mol. Its IUPAC name is 8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171962547
Molecular FormulaC13H13F3O2S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C13H13F3O2S/c14-9-3-4-10(15)12(16)11(9)13(17)5-7-1-2-8(6-13)19(7)18/h3-4,7-8,17H,1-2,5-6H2
InChIKeyLEJIWYDUNQBUJG-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-6-methoxyphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171961468
3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171965109
9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963922
3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171962539
3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171958799
3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171964652
9-oxo-3-[4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171955758
9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171951990
3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959076
8-oxo-3-(2-phenylphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171957455
3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171956959
3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171955063

Frequently Asked Questions

What is the IUPAC name of 8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171962547) is 8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol is O=S1C2CCC1CC(O)(c1c(F)ccc(F)c1F)C2.
What is the InChIKey of 8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is LEJIWYDUNQBUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2S/c14-9-3-4-10(15)12(16)11(9)13(17)5-7-1-2-8(6-13)19(7)18/h3-4,7-8,17H,1-2,5-6H2.
What are the key properties of 8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 290.31 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-3-(2,3,6-trifluorophenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171962547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).