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

C13H17F3N2O4S — CID 178008109

IUPAC2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol
SMILESCCCC1OCC(S(=O)c2cncc(C(F)(F)F)n2)C(O)C1O
InChIInChI=1S/C13H17F3N2O4S/c1-2-3-7-11(19)12(20)8(6-22-7)23(21)10-5-17-4-9(18-10)13(14,15)16/h4-5,7-8,11-12,19-20H,2-3,6H2,1H3
InChIKeyZNLTYQBTBNFCLZ-UHFFFAOYSA-N
MW354.35 g/mol
LogP0.89
Rot. Bonds4

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

2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol (PubChem CID 178008109) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is 2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol.

Molecular Properties

Compound Name2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol
PubChem CID178008109
Molecular FormulaC13H17F3N2O4S
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC Name2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol
SMILESCCCC1OCC(S(=O)c2cncc(C(F)(F)F)n2)C(O)C1O
InChIInChI=1S/C13H17F3N2O4S/c1-2-3-7-11(19)12(20)8(6-22-7)23(21)10-5-17-4-9(18-10)13(14,15)16/h4-5,7-8,11-12,19-20H,2-3,6H2,1H3
InChIKeyZNLTYQBTBNFCLZ-UHFFFAOYSA-N
XLogP0.89
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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 2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol?
The IUPAC name of 2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol (CID 178008109) is 2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol.
What is the SMILES notation for 2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol?
The canonical SMILES for 2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol is CCCC1OCC(S(=O)c2cncc(C(F)(F)F)n2)C(O)C1O.
What is the InChIKey of 2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol?
The InChIKey is ZNLTYQBTBNFCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c1-2-3-7-11(19)12(20)8(6-22-7)23(21)10-5-17-4-9(18-10)13(14,15)16/h4-5,7-8,11-12,19-20H,2-3,6H2,1H3.
What are the key properties of 2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol?
2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol has a molecular weight of 354.35 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol is sourced from PubChem (CID 178008109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).