3-pyrazin-2-ylsulfanylpropanal

C7H8N2OS — CID 63381007

IUPAC3-pyrazin-2-ylsulfanylpropanal
SMILESO=CCCSc1cnccn1
InChIInChI=1S/C7H8N2OS/c10-4-1-5-11-7-6-8-2-3-9-7/h2-4,6H,1,5H2
InChIKeyQFUZYIDLTNGRBN-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.16
Rot. Bonds4

About 3-pyrazin-2-ylsulfanylpropanal

3-pyrazin-2-ylsulfanylpropanal (PubChem CID 63381007) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 3-pyrazin-2-ylsulfanylpropanal.

Molecular Properties

Compound Name3-pyrazin-2-ylsulfanylpropanal
PubChem CID63381007
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name3-pyrazin-2-ylsulfanylpropanal
SMILESO=CCCSc1cnccn1
InChIInChI=1S/C7H8N2OS/c10-4-1-5-11-7-6-8-2-3-9-7/h2-4,6H,1,5H2
InChIKeyQFUZYIDLTNGRBN-UHFFFAOYSA-N
XLogP1.16
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyrazin-2-ylsulfanylpropanal?
The IUPAC name of 3-pyrazin-2-ylsulfanylpropanal (CID 63381007) is 3-pyrazin-2-ylsulfanylpropanal.
What is the SMILES notation for 3-pyrazin-2-ylsulfanylpropanal?
The canonical SMILES for 3-pyrazin-2-ylsulfanylpropanal is O=CCCSc1cnccn1.
What is the InChIKey of 3-pyrazin-2-ylsulfanylpropanal?
The InChIKey is QFUZYIDLTNGRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c10-4-1-5-11-7-6-8-2-3-9-7/h2-4,6H,1,5H2.
What are the key properties of 3-pyrazin-2-ylsulfanylpropanal?
3-pyrazin-2-ylsulfanylpropanal has a molecular weight of 168.22 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazin-2-ylsulfanylpropanal is sourced from PubChem (CID 63381007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).