(3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol

C11H12F3NO3S — CID 171558869

IUPAC(3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol
SMILESO[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)CSC[C@@H]1O
InChIInChI=1S/C11H12F3NO3S/c12-11(13,14)8-2-1-3-9(15-8)18-7-5-19-4-6(16)10(7)17/h1-3,6-7,10,16-17H,4-5H2/t6-,7-,10-/m0/s1
InChIKeyWAHILBQPLWVEOU-BYULHYEWSA-N
MW295.28 g/mol
LogP1.32
Rot. Bonds2

About (3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol

(3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol (PubChem CID 171558869) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is (3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol
PubChem CID171558869
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name(3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol
SMILESO[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)CSC[C@@H]1O
InChIInChI=1S/C11H12F3NO3S/c12-11(13,14)8-2-1-3-9(15-8)18-7-5-19-4-6(16)10(7)17/h1-3,6-7,10,16-17H,4-5H2/t6-,7-,10-/m0/s1
InChIKeyWAHILBQPLWVEOU-BYULHYEWSA-N
XLogP1.32
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol?
The IUPAC name of (3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol (CID 171558869) is (3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol is O[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)CSC[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol?
The InChIKey is WAHILBQPLWVEOU-BYULHYEWSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c12-11(13,14)8-2-1-3-9(15-8)18-7-5-19-4-6(16)10(7)17/h1-3,6-7,10,16-17H,4-5H2/t6-,7-,10-/m0/s1.
What are the key properties of (3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol?
(3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol has a molecular weight of 295.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol is sourced from PubChem (CID 171558869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).