(2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol

C14H19F3N2O3S — CID 171558792

IUPAC(2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
SMILESCC(C)C[C@H]1OCC(Sc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H19F3N2O3S/c1-7(2)5-8-11(20)12(21)9(6-22-8)23-13-18-4-3-10(19-13)14(15,16)17/h3-4,7-9,11-12,20-21H,5-6H2,1-2H3/t8-,9?,11+,12-/m1/s1
InChIKeyAKRBEYSBTROHHA-OOPKJQPBSA-N
MW352.38 g/mol
LogP2.12
Rot. Bonds4

About (2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol

(2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol (PubChem CID 171558792) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is (2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
PubChem CID171558792
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC Name(2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
SMILESCC(C)C[C@H]1OCC(Sc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H19F3N2O3S/c1-7(2)5-8-11(20)12(21)9(6-22-8)23-13-18-4-3-10(19-13)14(15,16)17/h3-4,7-9,11-12,20-21H,5-6H2,1-2H3/t8-,9?,11+,12-/m1/s1
InChIKeyAKRBEYSBTROHHA-OOPKJQPBSA-N
XLogP2.12
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-Methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol
CID 171556854
(2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
CID 171557189
CID 171557570
CID 171557570
Ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite
CID 171557611
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
CID 171557799
(2R,3R,4S,5S)-2-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol
CID 171558163
(3R,4S,5R)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxythiane-3,4-diol
CID 177775525
(2R,3R,4R,5S)-2-(2-methylpropyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 178007492
2-(2-Methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
CID 178007501
(2R,3R,4S,5S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol
CID 178007695
2-(2-Methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine
CID 178007700
(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol
CID 178008126

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol (CID 171558792) is (2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol is CC(C)C[C@H]1OCC(Sc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol?
The InChIKey is AKRBEYSBTROHHA-OOPKJQPBSA-N. The full InChI is InChI=1S/C14H19F3N2O3S/c1-7(2)5-8-11(20)12(21)9(6-22-8)23-13-18-4-3-10(19-13)14(15,16)17/h3-4,7-9,11-12,20-21H,5-6H2,1-2H3/t8-,9?,11+,12-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol?
(2R,3R,4S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol has a molecular weight of 352.38 g/mol, XLogP of 2.12, 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-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol is sourced from PubChem (CID 171558792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).