3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran

C16H12FIOS — CID 90701501

IUPAC3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran
SMILESCCSc1c(-c2ccc(I)cc2)oc2ccc(F)cc12
InChIInChI=1S/C16H12FIOS/c1-2-20-16-13-9-11(17)5-8-14(13)19-15(16)10-3-6-12(18)7-4-10/h3-9H,2H2,1H3
InChIKeyGABKFBAEPHCVSV-UHFFFAOYSA-N
MW398.24 g/mol
LogP5.96
Rot. Bonds3

About 3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran

3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran (PubChem CID 90701501) has the molecular formula C16H12FIOS and a molecular weight of 398.24 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran.

Molecular Properties

Compound Name3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran
PubChem CID90701501
Molecular FormulaC16H12FIOS
Molecular Weight398.24 g/mol
Exact Mass397.96
IUPAC Name3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran
SMILESCCSc1c(-c2ccc(I)cc2)oc2ccc(F)cc12
InChIInChI=1S/C16H12FIOS/c1-2-20-16-13-9-11(17)5-8-14(13)19-15(16)10-3-6-12(18)7-4-10/h3-9H,2H2,1H3
InChIKeyGABKFBAEPHCVSV-UHFFFAOYSA-N
XLogP5.96
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.24
LogP ≤ 55.96
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 3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran?
The IUPAC name of 3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran (CID 90701501) is 3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran.
What is the SMILES notation for 3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran?
The canonical SMILES for 3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran is CCSc1c(-c2ccc(I)cc2)oc2ccc(F)cc12.
What is the InChIKey of 3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran?
The InChIKey is GABKFBAEPHCVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FIOS/c1-2-20-16-13-9-11(17)5-8-14(13)19-15(16)10-3-6-12(18)7-4-10/h3-9H,2H2,1H3.
What are the key properties of 3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran?
3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran has a molecular weight of 398.24 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran is sourced from PubChem (CID 90701501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).