(2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol

C14H19F3N2O4S — CID 178008670

IUPAC(2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
SMILESCC(C)OC[C@H]1OC[C@H](Sc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H19F3N2O4S/c1-7(2)22-5-8-12(20)13(21)9(6-23-8)24-11-4-18-3-10(19-11)14(15,16)17/h3-4,7-9,12-13,20-21H,5-6H2,1-2H3/t8-,9+,12+,13-/m1/s1
InChIKeyCVNCACJRBSXHGB-FIDNZITISA-N
MW368.38 g/mol
LogP1.50
Rot. Bonds5

About (2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol

(2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol (PubChem CID 178008670) has the molecular formula C14H19F3N2O4S and a molecular weight of 368.38 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
PubChem CID178008670
Molecular FormulaC14H19F3N2O4S
Molecular Weight368.38 g/mol
Exact Mass368.10
IUPAC Name(2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
SMILESCC(C)OC[C@H]1OC[C@H](Sc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H19F3N2O4S/c1-7(2)22-5-8-12(20)13(21)9(6-23-8)24-11-4-18-3-10(19-11)14(15,16)17/h3-4,7-9,12-13,20-21H,5-6H2,1-2H3/t8-,9+,12+,13-/m1/s1
InChIKeyCVNCACJRBSXHGB-FIDNZITISA-N
XLogP1.50
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(Hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyrazine
CID 171556621
(2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfonyloxane-3,4-diol
CID 171557312
(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 171557507
Ethane;2-ethyloxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] thiohypofluorite
CID 171558295
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 171558901
(2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 178007649
(2R,3R,4S)-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfonyloxane-3,4-diol
CID 178007798
(3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 178007882
2-Propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol
CID 178008109
2-Methyl-6-(trifluoromethyl)pyrazine;2-(propan-2-yloxymethyl)oxane-3,4-diol
CID 178008275
(2R,3R,4S)-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 178008304
(2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 178008664

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol (CID 178008670) is (2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol is CC(C)OC[C@H]1OC[C@H](Sc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The InChIKey is CVNCACJRBSXHGB-FIDNZITISA-N. The full InChI is InChI=1S/C14H19F3N2O4S/c1-7(2)22-5-8-12(20)13(21)9(6-23-8)24-11-4-18-3-10(19-11)14(15,16)17/h3-4,7-9,12-13,20-21H,5-6H2,1-2H3/t8-,9+,12+,13-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
(2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol has a molecular weight of 368.38 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol is sourced from PubChem (CID 178008670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).