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

C12H14F3NO4S — CID 171557209

IUPAC(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Sc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H14F3NO4S/c13-12(14,15)8-2-1-3-9(16-8)21-7-5-20-6(4-17)10(18)11(7)19/h1-3,6-7,10-11,17-19H,4-5H2/t6-,7+,10+,11-/m1/s1
InChIKeyGCUVNTRIUMPJPW-GJOTXNKNSA-N
MW325.31 g/mol
LogP0.67
Rot. Bonds3

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

(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol (PubChem CID 171557209) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
PubChem CID171557209
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Sc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H14F3NO4S/c13-12(14,15)8-2-1-3-9(16-8)21-7-5-20-6(4-17)10(18)11(7)19/h1-3,6-7,10-11,17-19H,4-5H2/t6-,7+,10+,11-/m1/s1
InChIKeyGCUVNTRIUMPJPW-GJOTXNKNSA-N
XLogP0.67
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(Hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine
CID 171556780
Ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol
CID 171557423
lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine
CID 171558188
(2R,3R,4S,5S)-2-ethyl-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 171558503
2-(Hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite
CID 171558660
2-(Hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine
CID 171558825
(3S,4S,5S)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidine-3,4-diol
CID 177776519
Ethane;2-propyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite
CID 178007705
2-Propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 178008453
2-Methyl-6-(trifluoromethyl)pyridine;2-(propan-2-yloxymethyl)oxane-3,4-diol
CID 178008583
(3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol
CID 135044366
2-[[6-(Trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol
CID 61779540

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol (CID 171557209) is (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol is OC[C@H]1OC[C@H](Sc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol?
The InChIKey is GCUVNTRIUMPJPW-GJOTXNKNSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c13-12(14,15)8-2-1-3-9(16-8)21-7-5-20-6(4-17)10(18)11(7)19/h1-3,6-7,10-11,17-19H,4-5H2/t6-,7+,10+,11-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol?
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol has a molecular weight of 325.31 g/mol, XLogP of 0.67, 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-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol is sourced from PubChem (CID 171557209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).