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

C16H16FNO4S — CID 67292155

IUPAC(2S,3R,4S,5S)-2-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](Oc2cccnc2-c2ccc(F)cc2)SC[C@H]1O
InChIInChI=1S/C16H16FNO4S/c17-10-5-3-9(4-6-10)13-12(2-1-7-18-13)22-16-15(21)14(20)11(19)8-23-16/h1-7,11,14-16,19-21H,8H2/t11-,14+,15-,16+/m1/s1
InChIKeyXWULPWXPORIIFW-CAPXZKIUSA-N
MW337.37 g/mol
LogP1.42
Rot. Bonds3

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

(2S,3R,4S,5S)-2-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol (PubChem CID 67292155) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
PubChem CID67292155
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name(2S,3R,4S,5S)-2-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](Oc2cccnc2-c2ccc(F)cc2)SC[C@H]1O
InChIInChI=1S/C16H16FNO4S/c17-10-5-3-9(4-6-10)13-12(2-1-7-18-13)22-16-15(21)14(20)11(19)8-23-16/h1-7,11,14-16,19-21H,8H2/t11-,14+,15-,16+/m1/s1
InChIKeyXWULPWXPORIIFW-CAPXZKIUSA-N
XLogP1.42
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.42
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-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol (CID 67292155) is (2S,3R,4S,5S)-2-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@@H](Oc2cccnc2-c2ccc(F)cc2)SC[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-2-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The InChIKey is XWULPWXPORIIFW-CAPXZKIUSA-N. The full InChI is InChI=1S/C16H16FNO4S/c17-10-5-3-9(4-6-10)13-12(2-1-7-18-13)22-16-15(21)14(20)11(19)8-23-16/h1-7,11,14-16,19-21H,8H2/t11-,14+,15-,16+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
(2S,3R,4S,5S)-2-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol has a molecular weight of 337.37 g/mol, XLogP of 1.42, 3 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-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol is sourced from PubChem (CID 67292155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).