6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid

C7H8N2O2S — CID 174711981

IUPAC6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid
SMILESCCC1=NC(C(=O)O)C(=S)N=C1
InChIInChI=1S/C7H8N2O2S/c1-2-4-3-8-6(12)5(9-4)7(10)11/h3,5H,2H2,1H3,(H,10,11)
InChIKeyUJDWDKOENZMCMH-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.70
Rot. Bonds2

About 6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid

6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid (PubChem CID 174711981) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid
PubChem CID174711981
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid
SMILESCCC1=NC(C(=O)O)C(=S)N=C1
InChIInChI=1S/C7H8N2O2S/c1-2-4-3-8-6(12)5(9-4)7(10)11/h3,5H,2H2,1H3,(H,10,11)
InChIKeyUJDWDKOENZMCMH-UHFFFAOYSA-N
XLogP0.70
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid?
The IUPAC name of 6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid (CID 174711981) is 6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid?
The canonical SMILES for 6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid is CCC1=NC(C(=O)O)C(=S)N=C1.
What is the InChIKey of 6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid?
The InChIKey is UJDWDKOENZMCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-2-4-3-8-6(12)5(9-4)7(10)11/h3,5H,2H2,1H3,(H,10,11).
What are the key properties of 6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid?
6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid has a molecular weight of 184.22 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-sulfanylidene-2H-pyrazine-2-carboxylic acid is sourced from PubChem (CID 174711981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).