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

C12H15F3N2O3S — CID 171557189

IUPAC(2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
SMILESCC[C@H]1OC[C@H](Sc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15F3N2O3S/c1-2-6-9(18)10(19)7(5-20-6)21-11-16-4-3-8(17-11)12(13,14)15/h3-4,6-7,9-10,18-19H,2,5H2,1H3/t6-,7+,9+,10-/m1/s1
InChIKeyPGXRQYVUVDUVMF-GOZTYBTRSA-N
MW324.32 g/mol
LogP1.49
Rot. Bonds3

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

(2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol (PubChem CID 171557189) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
PubChem CID171557189
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name(2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
SMILESCC[C@H]1OC[C@H](Sc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15F3N2O3S/c1-2-6-9(18)10(19)7(5-20-6)21-11-16-4-3-8(17-11)12(13,14)15/h3-4,6-7,9-10,18-19H,2,5H2,1H3/t6-,7+,9+,10-/m1/s1
InChIKeyPGXRQYVUVDUVMF-GOZTYBTRSA-N
XLogP1.49
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol (CID 171557189) is (2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol is CC[C@H]1OC[C@H](Sc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol?
The InChIKey is PGXRQYVUVDUVMF-GOZTYBTRSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-2-6-9(18)10(19)7(5-20-6)21-11-16-4-3-8(17-11)12(13,14)15/h3-4,6-7,9-10,18-19H,2,5H2,1H3/t6-,7+,9+,10-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol?
(2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol has a molecular weight of 324.32 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol is sourced from PubChem (CID 171557189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).