4-pyrimidin-4-ylsulfanylbenzaldehyde

C11H8N2OS — CID 63802248

IUPAC4-pyrimidin-4-ylsulfanylbenzaldehyde
SMILESO=Cc1ccc(Sc2ccncn2)cc1
InChIInChI=1S/C11H8N2OS/c14-7-9-1-3-10(4-2-9)15-11-5-6-12-8-13-11/h1-8H
InChIKeyXFLWZRCJCFREFN-UHFFFAOYSA-N
MW216.27 g/mol
LogP2.44
Rot. Bonds3

About 4-pyrimidin-4-ylsulfanylbenzaldehyde

4-pyrimidin-4-ylsulfanylbenzaldehyde (PubChem CID 63802248) has the molecular formula C11H8N2OS and a molecular weight of 216.27 g/mol. Its IUPAC name is 4-pyrimidin-4-ylsulfanylbenzaldehyde.

Molecular Properties

Compound Name4-pyrimidin-4-ylsulfanylbenzaldehyde
PubChem CID63802248
Molecular FormulaC11H8N2OS
Molecular Weight216.27 g/mol
Exact Mass216.04
IUPAC Name4-pyrimidin-4-ylsulfanylbenzaldehyde
SMILESO=Cc1ccc(Sc2ccncn2)cc1
InChIInChI=1S/C11H8N2OS/c14-7-9-1-3-10(4-2-9)15-11-5-6-12-8-13-11/h1-8H
InChIKeyXFLWZRCJCFREFN-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'}

Analyze 4-pyrimidin-4-ylsulfanylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-4-ylsulfanylbenzaldehyde?
The IUPAC name of 4-pyrimidin-4-ylsulfanylbenzaldehyde (CID 63802248) is 4-pyrimidin-4-ylsulfanylbenzaldehyde.
What is the SMILES notation for 4-pyrimidin-4-ylsulfanylbenzaldehyde?
The canonical SMILES for 4-pyrimidin-4-ylsulfanylbenzaldehyde is O=Cc1ccc(Sc2ccncn2)cc1.
What is the InChIKey of 4-pyrimidin-4-ylsulfanylbenzaldehyde?
The InChIKey is XFLWZRCJCFREFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS/c14-7-9-1-3-10(4-2-9)15-11-5-6-12-8-13-11/h1-8H.
What are the key properties of 4-pyrimidin-4-ylsulfanylbenzaldehyde?
4-pyrimidin-4-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 4-pyrimidin-4-ylsulfanylbenzaldehyde is sourced from PubChem (CID 63802248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).