methyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate

C9H9F3N2O3S — CID 132515893

IUPACmethyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(CO)c(SCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O3S/c1-17-8(16)5-2-13-6(3-15)7(14-5)18-4-9(10,11)12/h2,15H,3-4H2,1H3
InChIKeyVRPNMSYMQQSYQA-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.41
Rot. Bonds4

About methyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate

methyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate (PubChem CID 132515893) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is methyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate
PubChem CID132515893
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Namemethyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(CO)c(SCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O3S/c1-17-8(16)5-2-13-6(3-15)7(14-5)18-4-9(10,11)12/h2,15H,3-4H2,1H3
InChIKeyVRPNMSYMQQSYQA-UHFFFAOYSA-N
XLogP1.41
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate?
The IUPAC name of methyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate (CID 132515893) is methyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate is COC(=O)c1cnc(CO)c(SCC(F)(F)F)n1.
What is the InChIKey of methyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate?
The InChIKey is VRPNMSYMQQSYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-17-8(16)5-2-13-6(3-15)7(14-5)18-4-9(10,11)12/h2,15H,3-4H2,1H3.
What are the key properties of methyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate?
methyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate has a molecular weight of 282.24 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate is sourced from PubChem (CID 132515893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).