4-chloro-5-iodo-2-methylsulfonylpyrimidine

C5H4ClIN2O2S — CID 178200080

IUPAC4-chloro-5-iodo-2-methylsulfonylpyrimidine
SMILESCS(=O)(=O)c1ncc(I)c(Cl)n1
InChIInChI=1S/C5H4ClIN2O2S/c1-12(10,11)5-8-2-3(7)4(6)9-5/h2H,1H3
InChIKeyYLSGKAPOSXXJTH-UHFFFAOYSA-N
MW318.52 g/mol
LogP1.14
Rot. Bonds1

About 4-chloro-5-iodo-2-methylsulfonylpyrimidine

4-chloro-5-iodo-2-methylsulfonylpyrimidine (PubChem CID 178200080) has the molecular formula C5H4ClIN2O2S and a molecular weight of 318.52 g/mol. Its IUPAC name is 4-chloro-5-iodo-2-methylsulfonylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-2-methylsulfonylpyrimidine
PubChem CID178200080
Molecular FormulaC5H4ClIN2O2S
Molecular Weight318.52 g/mol
Exact Mass317.87
IUPAC Name4-chloro-5-iodo-2-methylsulfonylpyrimidine
SMILESCS(=O)(=O)c1ncc(I)c(Cl)n1
InChIInChI=1S/C5H4ClIN2O2S/c1-12(10,11)5-8-2-3(7)4(6)9-5/h2H,1H3
InChIKeyYLSGKAPOSXXJTH-UHFFFAOYSA-N
XLogP1.14
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.52
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-2-methylsulfonylpyrimidine?
The IUPAC name of 4-chloro-5-iodo-2-methylsulfonylpyrimidine (CID 178200080) is 4-chloro-5-iodo-2-methylsulfonylpyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-2-methylsulfonylpyrimidine?
The canonical SMILES for 4-chloro-5-iodo-2-methylsulfonylpyrimidine is CS(=O)(=O)c1ncc(I)c(Cl)n1.
What is the InChIKey of 4-chloro-5-iodo-2-methylsulfonylpyrimidine?
The InChIKey is YLSGKAPOSXXJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClIN2O2S/c1-12(10,11)5-8-2-3(7)4(6)9-5/h2H,1H3.
What are the key properties of 4-chloro-5-iodo-2-methylsulfonylpyrimidine?
4-chloro-5-iodo-2-methylsulfonylpyrimidine has a molecular weight of 318.52 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-2-methylsulfonylpyrimidine is sourced from PubChem (CID 178200080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).