(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one

C14H17F3N2O3S — CID 171557161

IUPAC(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one
SMILESCC(C)C[C@H]1OC[C@H](Sc2cncc(C(F)(F)F)n2)[C@@H](O)C1=O
InChIInChI=1S/C14H17F3N2O3S/c1-7(2)3-8-12(20)13(21)9(6-22-8)23-11-5-18-4-10(19-11)14(15,16)17/h4-5,7-9,13,21H,3,6H2,1-2H3/t8-,9+,13-/m1/s1
InChIKeyPTFKYLFISFACPZ-VYUIOLGVSA-N
MW350.36 g/mol
LogP2.33
Rot. Bonds4

About (2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one

(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one (PubChem CID 171557161) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is (2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one.

Molecular Properties

Compound Name(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one
PubChem CID171557161
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Name(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one
SMILESCC(C)C[C@H]1OC[C@H](Sc2cncc(C(F)(F)F)n2)[C@@H](O)C1=O
InChIInChI=1S/C14H17F3N2O3S/c1-7(2)3-8-12(20)13(21)9(6-22-8)23-11-5-18-4-10(19-11)14(15,16)17/h4-5,7-9,13,21H,3,6H2,1-2H3/t8-,9+,13-/m1/s1
InChIKeyPTFKYLFISFACPZ-VYUIOLGVSA-N
XLogP2.33
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 171557507
(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
(2R,3R,4S)-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 178008304

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one?
The IUPAC name of (2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one (CID 171557161) is (2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one.
What is the SMILES notation for (2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one?
The canonical SMILES for (2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one is CC(C)C[C@H]1OC[C@H](Sc2cncc(C(F)(F)F)n2)[C@@H](O)C1=O.
What is the InChIKey of (2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one?
The InChIKey is PTFKYLFISFACPZ-VYUIOLGVSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-7(2)3-8-12(20)13(21)9(6-22-8)23-11-5-18-4-10(19-11)14(15,16)17/h4-5,7-9,13,21H,3,6H2,1-2H3/t8-,9+,13-/m1/s1.
What are the key properties of (2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one?
(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one has a molecular weight of 350.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxan-3-one is sourced from PubChem (CID 171557161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).