5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde

C11H7FN2O2S — CID 63802028

IUPAC5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
SMILESO=Cc1cc(F)ccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C11H7FN2O2S/c12-8-1-2-9(7(5-8)6-15)17-11-13-4-3-10(16)14-11/h1-6H,(H,13,14,16)
InChIKeyZTXNXVBJHPXTIM-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.87
Rot. Bonds3

About 5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde

5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde (PubChem CID 63802028) has the molecular formula C11H7FN2O2S and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
PubChem CID63802028
Molecular FormulaC11H7FN2O2S
Molecular Weight250.25 g/mol
Exact Mass250.02
IUPAC Name5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
SMILESO=Cc1cc(F)ccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C11H7FN2O2S/c12-8-1-2-9(7(5-8)6-15)17-11-13-4-3-10(16)14-11/h1-6H,(H,13,14,16)
InChIKeyZTXNXVBJHPXTIM-UHFFFAOYSA-N
XLogP1.87
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde 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 5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde?
The IUPAC name of 5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde (CID 63802028) is 5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde is O=Cc1cc(F)ccc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde?
The InChIKey is ZTXNXVBJHPXTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O2S/c12-8-1-2-9(7(5-8)6-15)17-11-13-4-3-10(16)14-11/h1-6H,(H,13,14,16).
What are the key properties of 5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde?
5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde has a molecular weight of 250.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 63802028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).