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

C17H14FIO2S — CID 123632211

IUPAC3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran
SMILESCCS(=O)c1c(-c2cccc(F)c2)oc2c(C)cc(I)cc12
InChIInChI=1S/C17H14FIO2S/c1-3-22(20)17-14-9-13(19)7-10(2)15(14)21-16(17)11-5-4-6-12(18)8-11/h4-9H,3H2,1-2H3
InChIKeyUOVJIBSLETWBJZ-UHFFFAOYSA-N
MW428.27 g/mol
LogP5.28
Rot. Bonds3

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

3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran (PubChem CID 123632211) has the molecular formula C17H14FIO2S and a molecular weight of 428.27 g/mol. Its IUPAC name is 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran.

Molecular Properties

Compound Name3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran
PubChem CID123632211
Molecular FormulaC17H14FIO2S
Molecular Weight428.27 g/mol
Exact Mass427.97
IUPAC Name3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran
SMILESCCS(=O)c1c(-c2cccc(F)c2)oc2c(C)cc(I)cc12
InChIInChI=1S/C17H14FIO2S/c1-3-22(20)17-14-9-13(19)7-10(2)15(14)21-16(17)11-5-4-6-12(18)8-11/h4-9H,3H2,1-2H3
InChIKeyUOVJIBSLETWBJZ-UHFFFAOYSA-N
XLogP5.28
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.27
LogP ≤ 55.28
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-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran?
The IUPAC name of 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran (CID 123632211) is 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran.
What is the SMILES notation for 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran?
The canonical SMILES for 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran is CCS(=O)c1c(-c2cccc(F)c2)oc2c(C)cc(I)cc12.
What is the InChIKey of 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran?
The InChIKey is UOVJIBSLETWBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FIO2S/c1-3-22(20)17-14-9-13(19)7-10(2)15(14)21-16(17)11-5-4-6-12(18)8-11/h4-9H,3H2,1-2H3.
What are the key properties of 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran?
3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran has a molecular weight of 428.27 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran is sourced from PubChem (CID 123632211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).