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

C13H17F3N2O3S — CID 178007649

IUPAC(2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
SMILESCCC[C@H]1OCC(Sc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17F3N2O3S/c1-2-3-7-11(19)12(20)8(6-21-7)22-10-5-17-4-9(18-10)13(14,15)16/h4-5,7-8,11-12,19-20H,2-3,6H2,1H3/t7-,8?,11+,12-/m1/s1
InChIKeyRYZSVXMZCQSDGD-BJQYDBOOSA-N
MW338.35 g/mol
LogP1.88
Rot. Bonds4

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

(2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol (PubChem CID 178007649) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is (2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
PubChem CID178007649
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name(2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
SMILESCCC[C@H]1OCC(Sc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17F3N2O3S/c1-2-3-7-11(19)12(20)8(6-21-7)22-10-5-17-4-9(18-10)13(14,15)16/h4-5,7-8,11-12,19-20H,2-3,6H2,1H3/t7-,8?,11+,12-/m1/s1
InChIKeyRYZSVXMZCQSDGD-BJQYDBOOSA-N
XLogP1.88
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one
CID 171557161
(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
2-Methyl-6-(trifluoromethyl)pyrazine;2-propyloxane-3,4-diol
CID 171558839
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 171558901
(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
(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
(2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 178008670

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol (CID 178007649) is (2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol is CCC[C@H]1OCC(Sc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The InChIKey is RYZSVXMZCQSDGD-BJQYDBOOSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-2-3-7-11(19)12(20)8(6-21-7)22-10-5-17-4-9(18-10)13(14,15)16/h4-5,7-8,11-12,19-20H,2-3,6H2,1H3/t7-,8?,11+,12-/m1/s1.
What are the key properties of (2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
(2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol has a molecular weight of 338.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol is sourced from PubChem (CID 178007649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).