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

C12H15F3N2O3S — CID 178007882

IUPAC(3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
SMILESCCC1OC[C@H](O)[C@H](O)[C@H]1Sc1cncc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O3S/c1-2-7-11(10(19)6(18)5-20-7)21-9-4-16-3-8(17-9)12(13,14)15/h3-4,6-7,10-11,18-19H,2,5H2,1H3/t6-,7?,10-,11-/m0/s1
InChIKeyIIAUAAOIWQJTJM-BMKMGPNCSA-N
MW324.32 g/mol
LogP1.49
Rot. Bonds3

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

(3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol (PubChem CID 178007882) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is (3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
PubChem CID178007882
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name(3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
SMILESCCC1OC[C@H](O)[C@H](O)[C@H]1Sc1cncc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O3S/c1-2-7-11(10(19)6(18)5-20-7)21-9-4-16-3-8(17-9)12(13,14)15/h3-4,6-7,10-11,18-19H,2,5H2,1H3/t6-,7?,10-,11-/m0/s1
InChIKeyIIAUAAOIWQJTJM-BMKMGPNCSA-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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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
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
2-[(3-Methylpyrazin-2-yl)sulfanylmethyl]oxolane-3,4-diol
CID 140470071

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The IUPAC name of (3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol (CID 178007882) is (3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol.
What is the SMILES notation for (3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The canonical SMILES for (3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol is CCC1OC[C@H](O)[C@H](O)[C@H]1Sc1cncc(C(F)(F)F)n1.
What is the InChIKey of (3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The InChIKey is IIAUAAOIWQJTJM-BMKMGPNCSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-2-7-11(10(19)6(18)5-20-7)21-9-4-16-3-8(17-9)12(13,14)15/h3-4,6-7,10-11,18-19H,2,5H2,1H3/t6-,7?,10-,11-/m0/s1.
What are the key properties of (3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
(3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-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 (3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol is sourced from PubChem (CID 178007882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).