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

C11H12F3NO4S — CID 67233394

IUPAC(2S,3R,4S,5S)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](Oc2ccc(C(F)(F)F)nc2)SC[C@H]1O
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)7-2-1-5(3-15-7)19-10-9(18)8(17)6(16)4-20-10/h1-3,6,8-10,16-18H,4H2/t6-,8+,9-,10+/m1/s1
InChIKeyTWDNQLSJIBFJGF-NEPJDUFXSA-N
MW311.28 g/mol
LogP0.63
Rot. Bonds2

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

(2S,3R,4S,5S)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]thiane-3,4,5-triol (PubChem CID 67233394) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
PubChem CID67233394
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name(2S,3R,4S,5S)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](Oc2ccc(C(F)(F)F)nc2)SC[C@H]1O
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)7-2-1-5(3-15-7)19-10-9(18)8(17)6(16)4-20-10/h1-3,6,8-10,16-18H,4H2/t6-,8+,9-,10+/m1/s1
InChIKeyTWDNQLSJIBFJGF-NEPJDUFXSA-N
XLogP0.63
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]thiane-3,4,5-triol (CID 67233394) is (2S,3R,4S,5S)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]thiane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@@H](Oc2ccc(C(F)(F)F)nc2)SC[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The InChIKey is TWDNQLSJIBFJGF-NEPJDUFXSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c12-11(13,14)7-2-1-5(3-15-7)19-10-9(18)8(17)6(16)4-20-10/h1-3,6,8-10,16-18H,4H2/t6-,8+,9-,10+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
(2S,3R,4S,5S)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]thiane-3,4,5-triol has a molecular weight of 311.28 g/mol, XLogP of 0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]thiane-3,4,5-triol is sourced from PubChem (CID 67233394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).