2-pyrazin-2-ylsulfanylbenzaldehyde

C11H8N2OS — CID 63802069

IUPAC2-pyrazin-2-ylsulfanylbenzaldehyde
SMILESO=Cc1ccccc1Sc1cnccn1
InChIInChI=1S/C11H8N2OS/c14-8-9-3-1-2-4-10(9)15-11-7-12-5-6-13-11/h1-8H
InChIKeyMTTZPZDKKFETOR-UHFFFAOYSA-N
MW216.27 g/mol
LogP2.44
Rot. Bonds3

About 2-pyrazin-2-ylsulfanylbenzaldehyde

2-pyrazin-2-ylsulfanylbenzaldehyde (PubChem CID 63802069) has the molecular formula C11H8N2OS and a molecular weight of 216.27 g/mol. Its IUPAC name is 2-pyrazin-2-ylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-pyrazin-2-ylsulfanylbenzaldehyde
PubChem CID63802069
Molecular FormulaC11H8N2OS
Molecular Weight216.27 g/mol
Exact Mass216.04
IUPAC Name2-pyrazin-2-ylsulfanylbenzaldehyde
SMILESO=Cc1ccccc1Sc1cnccn1
InChIInChI=1S/C11H8N2OS/c14-8-9-3-1-2-4-10(9)15-11-7-12-5-6-13-11/h1-8H
InChIKeyMTTZPZDKKFETOR-UHFFFAOYSA-N
XLogP2.44
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyrazin-2-ylsulfanylbenzaldehyde?
The IUPAC name of 2-pyrazin-2-ylsulfanylbenzaldehyde (CID 63802069) is 2-pyrazin-2-ylsulfanylbenzaldehyde.
What is the SMILES notation for 2-pyrazin-2-ylsulfanylbenzaldehyde?
The canonical SMILES for 2-pyrazin-2-ylsulfanylbenzaldehyde is O=Cc1ccccc1Sc1cnccn1.
What is the InChIKey of 2-pyrazin-2-ylsulfanylbenzaldehyde?
The InChIKey is MTTZPZDKKFETOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS/c14-8-9-3-1-2-4-10(9)15-11-7-12-5-6-13-11/h1-8H.
What are the key properties of 2-pyrazin-2-ylsulfanylbenzaldehyde?
2-pyrazin-2-ylsulfanylbenzaldehyde has a molecular weight of 216.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazin-2-ylsulfanylbenzaldehyde is sourced from PubChem (CID 63802069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).