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

C10H12ClNO4S — CID 87318175

IUPAC(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](Oc2cccnc2Cl)SC[C@H]1O
InChIInChI=1S/C10H12ClNO4S/c11-9-6(2-1-3-12-9)16-10-8(15)7(14)5(13)4-17-10/h1-3,5,7-8,10,13-15H,4H2/t5-,7+,8-,10-/m1/s1
InChIKeyCIDIZRHVABWQLC-AMCGLFBUSA-N
MW277.73 g/mol
LogP0.27
Rot. Bonds2

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

(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol (PubChem CID 87318175) has the molecular formula C10H12ClNO4S and a molecular weight of 277.73 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol
PubChem CID87318175
Molecular FormulaC10H12ClNO4S
Molecular Weight277.73 g/mol
Exact Mass277.02
IUPAC Name(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](Oc2cccnc2Cl)SC[C@H]1O
InChIInChI=1S/C10H12ClNO4S/c11-9-6(2-1-3-12-9)16-10-8(15)7(14)5(13)4-17-10/h1-3,5,7-8,10,13-15H,4H2/t5-,7+,8-,10-/m1/s1
InChIKeyCIDIZRHVABWQLC-AMCGLFBUSA-N
XLogP0.27
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,3R,4S,5S)-2-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
CID 67292155
(2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
CID 87090565
(2S,3R,4S,5S)-2-[[2-(furan-2-yl)-3-pyridinyl]oxy]thiane-3,4,5-triol
CID 66650849
4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile
CID 67292252
(2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol
CID 67399465
[(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate
CID 87318572
1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone
CID 15067861
(2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol
CID 66651446
(2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxythiane-3,4,5-triol
CID 68899071
(2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol
CID 67396084
(2S,3R,4S,5S)-2-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
CID 66651107
(2S,3R,4S,5S)-2-[(6-methyl-2-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol
CID 66651033

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol (CID 87318175) is (2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@H](Oc2cccnc2Cl)SC[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol?
The InChIKey is CIDIZRHVABWQLC-AMCGLFBUSA-N. The full InChI is InChI=1S/C10H12ClNO4S/c11-9-6(2-1-3-12-9)16-10-8(15)7(14)5(13)4-17-10/h1-3,5,7-8,10,13-15H,4H2/t5-,7+,8-,10-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol?
(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol has a molecular weight of 277.73 g/mol, XLogP of 0.27, 2 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-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol is sourced from PubChem (CID 87318175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).