4-pyrazin-2-ylsulfanylbutanoic acid

C8H10N2O2S — CID 60645386

IUPAC4-pyrazin-2-ylsulfanylbutanoic acid
SMILESO=C(O)CCCSc1cnccn1
InChIInChI=1S/C8H10N2O2S/c11-8(12)2-1-5-13-7-6-9-3-4-10-7/h3-4,6H,1-2,5H2,(H,11,12)
InChIKeyOSBRAUBKMISBRH-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.43
Rot. Bonds5

About 4-pyrazin-2-ylsulfanylbutanoic acid

4-pyrazin-2-ylsulfanylbutanoic acid (PubChem CID 60645386) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 4-pyrazin-2-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name4-pyrazin-2-ylsulfanylbutanoic acid
PubChem CID60645386
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name4-pyrazin-2-ylsulfanylbutanoic acid
SMILESO=C(O)CCCSc1cnccn1
InChIInChI=1S/C8H10N2O2S/c11-8(12)2-1-5-13-7-6-9-3-4-10-7/h3-4,6H,1-2,5H2,(H,11,12)
InChIKeyOSBRAUBKMISBRH-UHFFFAOYSA-N
XLogP1.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyrazin-2-ylsulfanylbutanoic acid?
The IUPAC name of 4-pyrazin-2-ylsulfanylbutanoic acid (CID 60645386) is 4-pyrazin-2-ylsulfanylbutanoic acid.
What is the SMILES notation for 4-pyrazin-2-ylsulfanylbutanoic acid?
The canonical SMILES for 4-pyrazin-2-ylsulfanylbutanoic acid is O=C(O)CCCSc1cnccn1.
What is the InChIKey of 4-pyrazin-2-ylsulfanylbutanoic acid?
The InChIKey is OSBRAUBKMISBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c11-8(12)2-1-5-13-7-6-9-3-4-10-7/h3-4,6H,1-2,5H2,(H,11,12).
What are the key properties of 4-pyrazin-2-ylsulfanylbutanoic acid?
4-pyrazin-2-ylsulfanylbutanoic acid has a molecular weight of 198.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazin-2-ylsulfanylbutanoic acid is sourced from PubChem (CID 60645386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).