5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine

C11H9IN2OS — CID 66319830

IUPAC5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine
SMILESCSc1ccc(Oc2ncncc2I)cc1
InChIInChI=1S/C11H9IN2OS/c1-16-9-4-2-8(3-5-9)15-11-10(12)6-13-7-14-11/h2-7H,1H3
InChIKeyMVUKHHVKKWWJQT-UHFFFAOYSA-N
MW344.18 g/mol
LogP3.60
Rot. Bonds3

About 5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine

5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine (PubChem CID 66319830) has the molecular formula C11H9IN2OS and a molecular weight of 344.18 g/mol. Its IUPAC name is 5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine.

Molecular Properties

Compound Name5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine
PubChem CID66319830
Molecular FormulaC11H9IN2OS
Molecular Weight344.18 g/mol
Exact Mass343.95
IUPAC Name5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine
SMILESCSc1ccc(Oc2ncncc2I)cc1
InChIInChI=1S/C11H9IN2OS/c1-16-9-4-2-8(3-5-9)15-11-10(12)6-13-7-14-11/h2-7H,1H3
InChIKeyMVUKHHVKKWWJQT-UHFFFAOYSA-N
XLogP3.60
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 53.60
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 5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine?
The IUPAC name of 5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine (CID 66319830) is 5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine.
What is the SMILES notation for 5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine?
The canonical SMILES for 5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine is CSc1ccc(Oc2ncncc2I)cc1.
What is the InChIKey of 5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine?
The InChIKey is MVUKHHVKKWWJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN2OS/c1-16-9-4-2-8(3-5-9)15-11-10(12)6-13-7-14-11/h2-7H,1H3.
What are the key properties of 5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine?
5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine has a molecular weight of 344.18 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(4-methylsulfanylphenoxy)pyrimidine is sourced from PubChem (CID 66319830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).