4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole

C12H13IN2S — CID 45486741

IUPAC4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole
SMILESCn1cnc(CSCc2ccc(I)cc2)c1
InChIInChI=1S/C12H13IN2S/c1-15-6-12(14-9-15)8-16-7-10-2-4-11(13)5-3-10/h2-6,9H,7-8H2,1H3
InChIKeyKPGXSEWBGHBOLH-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.46
Rot. Bonds4

About 4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole

4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole (PubChem CID 45486741) has the molecular formula C12H13IN2S and a molecular weight of 344.22 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole.

Molecular Properties

Compound Name4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole
PubChem CID45486741
Molecular FormulaC12H13IN2S
Molecular Weight344.22 g/mol
Exact Mass343.98
IUPAC Name4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole
SMILESCn1cnc(CSCc2ccc(I)cc2)c1
InChIInChI=1S/C12H13IN2S/c1-15-6-12(14-9-15)8-16-7-10-2-4-11(13)5-3-10/h2-6,9H,7-8H2,1H3
InChIKeyKPGXSEWBGHBOLH-UHFFFAOYSA-N
XLogP3.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole 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 4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole?
The IUPAC name of 4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole (CID 45486741) is 4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole.
What is the SMILES notation for 4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole?
The canonical SMILES for 4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole is Cn1cnc(CSCc2ccc(I)cc2)c1.
What is the InChIKey of 4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole?
The InChIKey is KPGXSEWBGHBOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2S/c1-15-6-12(14-9-15)8-16-7-10-2-4-11(13)5-3-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole?
4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole has a molecular weight of 344.22 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methylsulfanylmethyl]-1-methylimidazole is sourced from PubChem (CID 45486741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).