4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde

C6H5FN2OS — CID 10080835

IUPAC4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(F)n1
InChIInChI=1S/C6H5FN2OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3
InChIKeyFWIZRBAYGGBAGH-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.15
Rot. Bonds2

About 4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde

4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 10080835) has the molecular formula C6H5FN2OS and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID10080835
Molecular FormulaC6H5FN2OS
Molecular Weight172.18 g/mol
Exact Mass172.01
IUPAC Name4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(F)n1
InChIInChI=1S/C6H5FN2OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3
InChIKeyFWIZRBAYGGBAGH-UHFFFAOYSA-N
XLogP1.15
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.15
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 4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 10080835) is 4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde is CSc1ncc(C=O)c(F)n1.
What is the InChIKey of 4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is FWIZRBAYGGBAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3.
What are the key properties of 4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 172.18 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 10080835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).