2-iodo-4-methylsulfanylpyrimidine

C5H5IN2S — CID 44630566

IUPAC2-iodo-4-methylsulfanylpyrimidine
SMILESCSc1ccnc(I)n1
InChIInChI=1S/C5H5IN2S/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3
InChIKeyGBBQPKKFWLPCFM-UHFFFAOYSA-N
MW252.08 g/mol
LogP1.80
Rot. Bonds1

About 2-iodo-4-methylsulfanylpyrimidine

2-iodo-4-methylsulfanylpyrimidine (PubChem CID 44630566) has the molecular formula C5H5IN2S and a molecular weight of 252.08 g/mol. Its IUPAC name is 2-iodo-4-methylsulfanylpyrimidine.

Molecular Properties

Compound Name2-iodo-4-methylsulfanylpyrimidine
PubChem CID44630566
Molecular FormulaC5H5IN2S
Molecular Weight252.08 g/mol
Exact Mass251.92
IUPAC Name2-iodo-4-methylsulfanylpyrimidine
SMILESCSc1ccnc(I)n1
InChIInChI=1S/C5H5IN2S/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3
InChIKeyGBBQPKKFWLPCFM-UHFFFAOYSA-N
XLogP1.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.08
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methylsulfanylpyrimidine?
The IUPAC name of 2-iodo-4-methylsulfanylpyrimidine (CID 44630566) is 2-iodo-4-methylsulfanylpyrimidine.
What is the SMILES notation for 2-iodo-4-methylsulfanylpyrimidine?
The canonical SMILES for 2-iodo-4-methylsulfanylpyrimidine is CSc1ccnc(I)n1.
What is the InChIKey of 2-iodo-4-methylsulfanylpyrimidine?
The InChIKey is GBBQPKKFWLPCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN2S/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3.
What are the key properties of 2-iodo-4-methylsulfanylpyrimidine?
2-iodo-4-methylsulfanylpyrimidine has a molecular weight of 252.08 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methylsulfanylpyrimidine is sourced from PubChem (CID 44630566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).