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

C16H15ClFNO4S — CID 11851937

IUPAC(2R,3R,4S,5S)-2-[[5-(2-chloro-4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](Oc2cncc(-c3ccc(F)cc3Cl)c2)SC[C@H]1O
InChIInChI=1S/C16H15ClFNO4S/c17-12-4-9(18)1-2-11(12)8-3-10(6-19-5-8)23-16-15(22)14(21)13(20)7-24-16/h1-6,13-16,20-22H,7H2/t13-,14+,15-,16-/m1/s1
InChIKeyBSZVUKAGRBYJMZ-QKPAOTATSA-N
MW371.82 g/mol
LogP2.08
Rot. Bonds3

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

(2R,3R,4S,5S)-2-[[5-(2-chloro-4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol (PubChem CID 11851937) has the molecular formula C16H15ClFNO4S and a molecular weight of 371.82 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[[5-(2-chloro-4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[[5-(2-chloro-4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
PubChem CID11851937
Molecular FormulaC16H15ClFNO4S
Molecular Weight371.82 g/mol
Exact Mass371.04
IUPAC Name(2R,3R,4S,5S)-2-[[5-(2-chloro-4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](Oc2cncc(-c3ccc(F)cc3Cl)c2)SC[C@H]1O
InChIInChI=1S/C16H15ClFNO4S/c17-12-4-9(18)1-2-11(12)8-3-10(6-19-5-8)23-16-15(22)14(21)13(20)7-24-16/h1-6,13-16,20-22H,7H2/t13-,14+,15-,16-/m1/s1
InChIKeyBSZVUKAGRBYJMZ-QKPAOTATSA-N
XLogP2.08
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[[5-(2-chloro-4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S)-2-[[5-(2-chloro-4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol (CID 11851937) is (2R,3R,4S,5S)-2-[[5-(2-chloro-4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[[5-(2-chloro-4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S)-2-[[5-(2-chloro-4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@H](Oc2cncc(-c3ccc(F)cc3Cl)c2)SC[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-[[5-(2-chloro-4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The InChIKey is BSZVUKAGRBYJMZ-QKPAOTATSA-N. The full InChI is InChI=1S/C16H15ClFNO4S/c17-12-4-9(18)1-2-11(12)8-3-10(6-19-5-8)23-16-15(22)14(21)13(20)7-24-16/h1-6,13-16,20-22H,7H2/t13-,14+,15-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[[5-(2-chloro-4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
(2R,3R,4S,5S)-2-[[5-(2-chloro-4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol has a molecular weight of 371.82 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[[5-(2-chloro-4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol is sourced from PubChem (CID 11851937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).