methyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate

C12H8F2N2O2S — CID 66451362

IUPACmethyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Sc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H8F2N2O2S/c1-18-12(17)10-5-15-6-11(16-10)19-7-2-3-8(13)9(14)4-7/h2-6H,1H3
InChIKeyNYFYRDQFORVXAZ-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.69
Rot. Bonds3

About methyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate

methyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate (PubChem CID 66451362) has the molecular formula C12H8F2N2O2S and a molecular weight of 282.27 g/mol. Its IUPAC name is methyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate
PubChem CID66451362
Molecular FormulaC12H8F2N2O2S
Molecular Weight282.27 g/mol
Exact Mass282.03
IUPAC Namemethyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Sc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H8F2N2O2S/c1-18-12(17)10-5-15-6-11(16-10)19-7-2-3-8(13)9(14)4-7/h2-6H,1H3
InChIKeyNYFYRDQFORVXAZ-UHFFFAOYSA-N
XLogP2.69
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate?
The IUPAC name of methyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate (CID 66451362) is methyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate is COC(=O)c1cncc(Sc2ccc(F)c(F)c2)n1.
What is the InChIKey of methyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate?
The InChIKey is NYFYRDQFORVXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O2S/c1-18-12(17)10-5-15-6-11(16-10)19-7-2-3-8(13)9(14)4-7/h2-6H,1H3.
What are the key properties of methyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate?
methyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate has a molecular weight of 282.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylate is sourced from PubChem (CID 66451362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).