methyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate

C9H12N2O2S — CID 90118068

IUPACmethyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1SC(C)C
InChIInChI=1S/C9H12N2O2S/c1-6(2)14-8-7(9(12)13-3)10-4-5-11-8/h4-6H,1-3H3
InChIKeyYZDWQWVGTNYIFH-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.76
Rot. Bonds3

About methyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate

methyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate (PubChem CID 90118068) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is methyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate
PubChem CID90118068
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Namemethyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1SC(C)C
InChIInChI=1S/C9H12N2O2S/c1-6(2)14-8-7(9(12)13-3)10-4-5-11-8/h4-6H,1-3H3
InChIKeyYZDWQWVGTNYIFH-UHFFFAOYSA-N
XLogP1.76
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate?
The IUPAC name of methyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate (CID 90118068) is methyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate?
The canonical SMILES for methyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate is COC(=O)c1nccnc1SC(C)C.
What is the InChIKey of methyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate?
The InChIKey is YZDWQWVGTNYIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-6(2)14-8-7(9(12)13-3)10-4-5-11-8/h4-6H,1-3H3.
What are the key properties of methyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate?
methyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate has a molecular weight of 212.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propan-2-ylsulfanylpyrazine-2-carboxylate is sourced from PubChem (CID 90118068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).