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

C18H18F3NO4S — CID 171558325

IUPAC(2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CSc1ccccc1
InChIInChI=1S/C18H18F3NO4S/c19-18(20,21)14-7-4-8-15(22-14)26-12-9-25-13(17(24)16(12)23)10-27-11-5-2-1-3-6-11/h1-8,12-13,16-17,23-24H,9-10H2/t12-,13+,16+,17-/m0/s1
InChIKeyBDJGZVMRIBNPIS-IXKJSCDLSA-N
MW401.41 g/mol
LogP2.76
Rot. Bonds5

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

(2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171558325) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171558325
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Name(2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CSc1ccccc1
InChIInChI=1S/C18H18F3NO4S/c19-18(20,21)14-7-4-8-15(22-14)26-12-9-25-13(17(24)16(12)23)10-27-11-5-2-1-3-6-11/h1-8,12-13,16-17,23-24H,9-10H2/t12-,13+,16+,17-/m0/s1
InChIKeyBDJGZVMRIBNPIS-IXKJSCDLSA-N
XLogP2.76
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol with MolForge

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Related Compounds

1-(2-Aminophenyl)sulfanyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol
CID 2809221
2-[(6-Ethoxy-2-pyridinyl)methylsulfanyl]propan-1-ol
CID 75503038
2-Methyl-6-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)pyridine
CID 23380579
(2R,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol
CID 67233142
(2S,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol
CID 67233144
(2R,3R,4S,5S)-2-(2-methylprop-2-enyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556566
(2S,3R,4S,5R,6R)-2-(difluoromethyl)-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556684
(2R,3R,4S,5R,6R)-6-[(1S)-1-hydroxyethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556719
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate
CID 171556723
2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556731
(2S,3R,4S,5S)-2-(pyridin-2-ylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556783
(2S,3R,4S,5S)-2-(benzenesulfonylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556828

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171558325) is (2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CSc1ccccc1.
What is the InChIKey of (2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is BDJGZVMRIBNPIS-IXKJSCDLSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c19-18(20,21)14-7-4-8-15(22-14)26-12-9-25-13(17(24)16(12)23)10-27-11-5-2-1-3-6-11/h1-8,12-13,16-17,23-24H,9-10H2/t12-,13+,16+,17-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 401.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171558325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).