methyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate

C8H7F3N2O3S — CID 132515894

IUPACmethyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(S(=O)CC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O3S/c1-16-7(14)5-2-12-3-6(13-5)17(15)4-8(9,10)11/h2-3H,4H2,1H3
InChIKeyMNUZOADADIUCNQ-UHFFFAOYSA-N
MW268.22 g/mol
LogP0.93
Rot. Bonds3

About methyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate

methyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate (PubChem CID 132515894) has the molecular formula C8H7F3N2O3S and a molecular weight of 268.22 g/mol. Its IUPAC name is methyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate
PubChem CID132515894
Molecular FormulaC8H7F3N2O3S
Molecular Weight268.22 g/mol
Exact Mass268.01
IUPAC Namemethyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(S(=O)CC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O3S/c1-16-7(14)5-2-12-3-6(13-5)17(15)4-8(9,10)11/h2-3H,4H2,1H3
InChIKeyMNUZOADADIUCNQ-UHFFFAOYSA-N
XLogP0.93
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate (CID 132515894) is methyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate is COC(=O)c1cncc(S(=O)CC(F)(F)F)n1.
What is the InChIKey of methyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate?
The InChIKey is MNUZOADADIUCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3S/c1-16-7(14)5-2-12-3-6(13-5)17(15)4-8(9,10)11/h2-3H,4H2,1H3.
What are the key properties of methyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate?
methyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate has a molecular weight of 268.22 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate is sourced from PubChem (CID 132515894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).