4-iodo-2-methylsulfonylpyrimidine

C5H5IN2O2S — CID 91926779

IUPAC4-iodo-2-methylsulfonylpyrimidine
SMILESCS(=O)(=O)c1nccc(I)n1
InChIInChI=1S/C5H5IN2O2S/c1-11(9,10)5-7-3-2-4(6)8-5/h2-3H,1H3
InChIKeyWJCTXRZJCMUMIR-UHFFFAOYSA-N
MW284.08 g/mol
LogP0.48
Rot. Bonds1

About 4-iodo-2-methylsulfonylpyrimidine

4-iodo-2-methylsulfonylpyrimidine (PubChem CID 91926779) has the molecular formula C5H5IN2O2S and a molecular weight of 284.08 g/mol. Its IUPAC name is 4-iodo-2-methylsulfonylpyrimidine.

Molecular Properties

Compound Name4-iodo-2-methylsulfonylpyrimidine
PubChem CID91926779
Molecular FormulaC5H5IN2O2S
Molecular Weight284.08 g/mol
Exact Mass283.91
IUPAC Name4-iodo-2-methylsulfonylpyrimidine
SMILESCS(=O)(=O)c1nccc(I)n1
InChIInChI=1S/C5H5IN2O2S/c1-11(9,10)5-7-3-2-4(6)8-5/h2-3H,1H3
InChIKeyWJCTXRZJCMUMIR-UHFFFAOYSA-N
XLogP0.48
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 50.48
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-iodo-2-methylsulfonylpyrimidine?
The IUPAC name of 4-iodo-2-methylsulfonylpyrimidine (CID 91926779) is 4-iodo-2-methylsulfonylpyrimidine.
What is the SMILES notation for 4-iodo-2-methylsulfonylpyrimidine?
The canonical SMILES for 4-iodo-2-methylsulfonylpyrimidine is CS(=O)(=O)c1nccc(I)n1.
What is the InChIKey of 4-iodo-2-methylsulfonylpyrimidine?
The InChIKey is WJCTXRZJCMUMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN2O2S/c1-11(9,10)5-7-3-2-4(6)8-5/h2-3H,1H3.
What are the key properties of 4-iodo-2-methylsulfonylpyrimidine?
4-iodo-2-methylsulfonylpyrimidine has a molecular weight of 284.08 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-methylsulfonylpyrimidine is sourced from PubChem (CID 91926779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).