methyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate

C7H5F3N2O2S — CID 75530215

IUPACmethyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1SC(F)(F)F
InChIInChI=1S/C7H5F3N2O2S/c1-14-6(13)4-5(12-3-2-11-4)15-7(8,9)10/h2-3H,1H3
InChIKeyMDSRKQRLVDEYHI-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.88
Rot. Bonds2

About methyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate

methyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate (PubChem CID 75530215) has the molecular formula C7H5F3N2O2S and a molecular weight of 238.19 g/mol. Its IUPAC name is methyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate
PubChem CID75530215
Molecular FormulaC7H5F3N2O2S
Molecular Weight238.19 g/mol
Exact Mass238.00
IUPAC Namemethyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1SC(F)(F)F
InChIInChI=1S/C7H5F3N2O2S/c1-14-6(13)4-5(12-3-2-11-4)15-7(8,9)10/h2-3H,1H3
InChIKeyMDSRKQRLVDEYHI-UHFFFAOYSA-N
XLogP1.88
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrazinecarboxylic acid, 2,2,2-trifluoroethyl ester
CID 122709
Methyl 3,6-difluoropyrazine-2-carboxylate
CID 22662801
Methyl 3-fluoropyrazine-2-carboxylate
CID 124706138
3-(Methylthio)pyrazine-2-carboxylic acid
CID 62702136
1,1,2-Trifluoroethyl pyrazine-2-carboxylate
CID 69566858
1,2,2-Trifluoroethyl pyrazine-2-carboxylate
CID 69566859
Methyl 5-(trifluoromethyl)pyrazine-2-carboxylate
CID 72214613
Methyl 5-(difluoromethyl)pyrazine-2-carboxylate
CID 91926117
Methyl 6-(trifluoromethyl)pyrazine-2-carboxylate
CID 117798771
Methyl 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate
CID 117977689
Methyl 6-(difluoromethyl)pyrazine-2-carboxylate
CID 122440931
Methyl 3,5-difluoropyrazine-2-carboxylate
CID 141040499

Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate (CID 75530215) is methyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate is COC(=O)c1nccnc1SC(F)(F)F.
What is the InChIKey of methyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate?
The InChIKey is MDSRKQRLVDEYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O2S/c1-14-6(13)4-5(12-3-2-11-4)15-7(8,9)10/h2-3H,1H3.
What are the key properties of methyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate?
methyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate has a molecular weight of 238.19 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethylsulfanyl)pyrazine-2-carboxylate is sourced from PubChem (CID 75530215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).