2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran

C16H12FIOS — CID 90799688

IUPAC2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran
SMILESCSc1c(-c2ccc(F)cc2)oc2c(C)cc(I)cc12
InChIInChI=1S/C16H12FIOS/c1-9-7-12(18)8-13-14(9)19-15(16(13)20-2)10-3-5-11(17)6-4-10/h3-8H,1-2H3
InChIKeyCWFWBAMDMFOVIV-UHFFFAOYSA-N
MW398.24 g/mol
LogP5.87
Rot. Bonds2

About 2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran

2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran (PubChem CID 90799688) has the molecular formula C16H12FIOS and a molecular weight of 398.24 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran
PubChem CID90799688
Molecular FormulaC16H12FIOS
Molecular Weight398.24 g/mol
Exact Mass397.96
IUPAC Name2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran
SMILESCSc1c(-c2ccc(F)cc2)oc2c(C)cc(I)cc12
InChIInChI=1S/C16H12FIOS/c1-9-7-12(18)8-13-14(9)19-15(16(13)20-2)10-3-5-11(17)6-4-10/h3-8H,1-2H3
InChIKeyCWFWBAMDMFOVIV-UHFFFAOYSA-N
XLogP5.87
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.24
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran 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 2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran?
The IUPAC name of 2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran (CID 90799688) is 2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran.
What is the SMILES notation for 2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran?
The canonical SMILES for 2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran is CSc1c(-c2ccc(F)cc2)oc2c(C)cc(I)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran?
The InChIKey is CWFWBAMDMFOVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FIOS/c1-9-7-12(18)8-13-14(9)19-15(16(13)20-2)10-3-5-11(17)6-4-10/h3-8H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran?
2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran has a molecular weight of 398.24 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-iodo-7-methyl-3-methylsulfanyl-1-benzofuran is sourced from PubChem (CID 90799688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).