(2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol

C17H16F3NO4S — CID 69385441

IUPAC(2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol
SMILESO[C@@H]1[C@@H](Oc2ccccn2)[C@H](Oc2ccc(C(F)(F)F)cc2)CS[C@H]1O
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)10-4-6-11(7-5-10)24-12-9-26-16(23)14(22)15(12)25-13-3-1-2-8-21-13/h1-8,12,14-16,22-23H,9H2/t12-,14-,15+,16-/m1/s1
InChIKeyNSZQLCAJQKFNPH-DMRZNYOFSA-N
MW387.38 g/mol
LogP2.72
Rot. Bonds4

About (2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol

(2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol (PubChem CID 69385441) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is (2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol
PubChem CID69385441
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name(2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol
SMILESO[C@@H]1[C@@H](Oc2ccccn2)[C@H](Oc2ccc(C(F)(F)F)cc2)CS[C@H]1O
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)10-4-6-11(7-5-10)24-12-9-26-16(23)14(22)15(12)25-13-3-1-2-8-21-13/h1-8,12,14-16,22-23H,9H2/t12-,14-,15+,16-/m1/s1
InChIKeyNSZQLCAJQKFNPH-DMRZNYOFSA-N
XLogP2.72
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol?
The IUPAC name of (2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol (CID 69385441) is (2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol.
What is the SMILES notation for (2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol?
The canonical SMILES for (2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol is O[C@@H]1[C@@H](Oc2ccccn2)[C@H](Oc2ccc(C(F)(F)F)cc2)CS[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol?
The InChIKey is NSZQLCAJQKFNPH-DMRZNYOFSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c18-17(19,20)10-4-6-11(7-5-10)24-12-9-26-16(23)14(22)15(12)25-13-3-1-2-8-21-13/h1-8,12,14-16,22-23H,9H2/t12-,14-,15+,16-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol?
(2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol has a molecular weight of 387.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol is sourced from PubChem (CID 69385441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).