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

C15H10FIOS — CID 90726942

IUPAC2-(4-fluorophenyl)-5-iodo-3-methylsulfanyl-1-benzofuran
SMILESCSc1c(-c2ccc(F)cc2)oc2ccc(I)cc12
InChIInChI=1S/C15H10FIOS/c1-19-15-12-8-11(17)6-7-13(12)18-14(15)9-2-4-10(16)5-3-9/h2-8H,1H3
InChIKeyXLLWSCZREAJQPB-UHFFFAOYSA-N
MW384.21 g/mol
LogP5.57
Rot. Bonds2

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

2-(4-fluorophenyl)-5-iodo-3-methylsulfanyl-1-benzofuran (PubChem CID 90726942) has the molecular formula C15H10FIOS and a molecular weight of 384.21 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-iodo-3-methylsulfanyl-1-benzofuran.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-iodo-3-methylsulfanyl-1-benzofuran
PubChem CID90726942
Molecular FormulaC15H10FIOS
Molecular Weight384.21 g/mol
Exact Mass383.95
IUPAC Name2-(4-fluorophenyl)-5-iodo-3-methylsulfanyl-1-benzofuran
SMILESCSc1c(-c2ccc(F)cc2)oc2ccc(I)cc12
InChIInChI=1S/C15H10FIOS/c1-19-15-12-8-11(17)6-7-13(12)18-14(15)9-2-4-10(16)5-3-9/h2-8H,1H3
InChIKeyXLLWSCZREAJQPB-UHFFFAOYSA-N
XLogP5.57
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.21
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-fluorophenyl)-5-iodo-3-methylsulfanyl-1-benzofuran?
The IUPAC name of 2-(4-fluorophenyl)-5-iodo-3-methylsulfanyl-1-benzofuran (CID 90726942) is 2-(4-fluorophenyl)-5-iodo-3-methylsulfanyl-1-benzofuran.
What is the SMILES notation for 2-(4-fluorophenyl)-5-iodo-3-methylsulfanyl-1-benzofuran?
The canonical SMILES for 2-(4-fluorophenyl)-5-iodo-3-methylsulfanyl-1-benzofuran is CSc1c(-c2ccc(F)cc2)oc2ccc(I)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-iodo-3-methylsulfanyl-1-benzofuran?
The InChIKey is XLLWSCZREAJQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FIOS/c1-19-15-12-8-11(17)6-7-13(12)18-14(15)9-2-4-10(16)5-3-9/h2-8H,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-iodo-3-methylsulfanyl-1-benzofuran?
2-(4-fluorophenyl)-5-iodo-3-methylsulfanyl-1-benzofuran has a molecular weight of 384.21 g/mol, XLogP of 5.57, 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-3-methylsulfanyl-1-benzofuran is sourced from PubChem (CID 90726942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).