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

C11H14FNO4S — CID 67233144

IUPAC(2S,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol
SMILESCc1ccc(O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c(F)n1
InChIInChI=1S/C11H14FNO4S/c1-5-2-3-7(10(12)13-5)17-11-9(16)8(15)6(14)4-18-11/h2-3,6,8-9,11,14-16H,4H2,1H3/t6-,8+,9-,11+/m1/s1
InChIKeyZFWYYECOAOWJPV-YNCDLQQUSA-N
MW275.30 g/mol
LogP0.06
Rot. Bonds2

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

(2S,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol (PubChem CID 67233144) has the molecular formula C11H14FNO4S and a molecular weight of 275.30 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol
PubChem CID67233144
Molecular FormulaC11H14FNO4S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name(2S,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol
SMILESCc1ccc(O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c(F)n1
InChIInChI=1S/C11H14FNO4S/c1-5-2-3-7(10(12)13-5)17-11-9(16)8(15)6(14)4-18-11/h2-3,6,8-9,11,14-16H,4H2,1H3/t6-,8+,9-,11+/m1/s1
InChIKeyZFWYYECOAOWJPV-YNCDLQQUSA-N
XLogP0.06
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol (CID 67233144) is (2S,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol is Cc1ccc(O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c(F)n1.
What is the InChIKey of (2S,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol?
The InChIKey is ZFWYYECOAOWJPV-YNCDLQQUSA-N. The full InChI is InChI=1S/C11H14FNO4S/c1-5-2-3-7(10(12)13-5)17-11-9(16)8(15)6(14)4-18-11/h2-3,6,8-9,11,14-16H,4H2,1H3/t6-,8+,9-,11+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol?
(2S,3R,4S,5S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol has a molecular weight of 275.30 g/mol, XLogP of 0.06, 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-[(2-fluoro-6-methyl-3-pyridinyl)oxy]thiane-3,4,5-triol is sourced from PubChem (CID 67233144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).