5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine

C4HClF2N2OS — CID 126714755

IUPAC5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine
SMILESFc1nc(OS)nc(F)c1Cl
InChIInChI=1S/C4HClF2N2OS/c5-1-2(6)8-4(10-11)9-3(1)7/h11H
InChIKeyVAGITEULQMNDNL-UHFFFAOYSA-N
MW198.58 g/mol
LogP1.63
Rot. Bonds1

About 5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine

5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine (PubChem CID 126714755) has the molecular formula C4HClF2N2OS and a molecular weight of 198.58 g/mol. Its IUPAC name is 5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine.

Molecular Properties

Compound Name5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine
PubChem CID126714755
Molecular FormulaC4HClF2N2OS
Molecular Weight198.58 g/mol
Exact Mass197.95
IUPAC Name5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine
SMILESFc1nc(OS)nc(F)c1Cl
InChIInChI=1S/C4HClF2N2OS/c5-1-2(6)8-4(10-11)9-3(1)7/h11H
InChIKeyVAGITEULQMNDNL-UHFFFAOYSA-N
XLogP1.63
TPSA35.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.58
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine 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-chloro-4,6-difluoro-2-sulfanyloxypyrimidine?
The IUPAC name of 5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine (CID 126714755) is 5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine.
What is the SMILES notation for 5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine?
The canonical SMILES for 5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine is Fc1nc(OS)nc(F)c1Cl.
What is the InChIKey of 5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine?
The InChIKey is VAGITEULQMNDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HClF2N2OS/c5-1-2(6)8-4(10-11)9-3(1)7/h11H.
What are the key properties of 5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine?
5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine has a molecular weight of 198.58 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,6-difluoro-2-sulfanyloxypyrimidine is sourced from PubChem (CID 126714755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).