3-sulfanylbutyl pyrazine-2-carboxylate

C9H12N2O2S — CID 123731190

IUPAC3-sulfanylbutyl pyrazine-2-carboxylate
SMILESCC(S)CCOC(=O)c1cnccn1
InChIInChI=1S/C9H12N2O2S/c1-7(14)2-5-13-9(12)8-6-10-3-4-11-8/h3-4,6-7,14H,2,5H2,1H3
InChIKeyDEDYJLMFTKLTBT-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.34
Rot. Bonds4

About 3-sulfanylbutyl pyrazine-2-carboxylate

3-sulfanylbutyl pyrazine-2-carboxylate (PubChem CID 123731190) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-sulfanylbutyl pyrazine-2-carboxylate.

Molecular Properties

Compound Name3-sulfanylbutyl pyrazine-2-carboxylate
PubChem CID123731190
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name3-sulfanylbutyl pyrazine-2-carboxylate
SMILESCC(S)CCOC(=O)c1cnccn1
InChIInChI=1S/C9H12N2O2S/c1-7(14)2-5-13-9(12)8-6-10-3-4-11-8/h3-4,6-7,14H,2,5H2,1H3
InChIKeyDEDYJLMFTKLTBT-UHFFFAOYSA-N
XLogP1.34
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylbutyl pyrazine-2-carboxylate?
The IUPAC name of 3-sulfanylbutyl pyrazine-2-carboxylate (CID 123731190) is 3-sulfanylbutyl pyrazine-2-carboxylate.
What is the SMILES notation for 3-sulfanylbutyl pyrazine-2-carboxylate?
The canonical SMILES for 3-sulfanylbutyl pyrazine-2-carboxylate is CC(S)CCOC(=O)c1cnccn1.
What is the InChIKey of 3-sulfanylbutyl pyrazine-2-carboxylate?
The InChIKey is DEDYJLMFTKLTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-7(14)2-5-13-9(12)8-6-10-3-4-11-8/h3-4,6-7,14H,2,5H2,1H3.
What are the key properties of 3-sulfanylbutyl pyrazine-2-carboxylate?
3-sulfanylbutyl pyrazine-2-carboxylate has a molecular weight of 212.27 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylbutyl pyrazine-2-carboxylate is sourced from PubChem (CID 123731190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).