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

C21H15FOS — CID 57498451

IUPAC5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran
SMILESCSc1c(-c2ccccc2)oc2ccc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C21H15FOS/c1-24-21-18-13-16(14-7-10-17(22)11-8-14)9-12-19(18)23-20(21)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyOFXMWWJTRFTETE-UHFFFAOYSA-N
MW334.42 g/mol
LogP6.63
Rot. Bonds3

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

5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran (PubChem CID 57498451) has the molecular formula C21H15FOS and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran
PubChem CID57498451
Molecular FormulaC21H15FOS
Molecular Weight334.42 g/mol
Exact Mass334.08
IUPAC Name5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran
SMILESCSc1c(-c2ccccc2)oc2ccc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C21H15FOS/c1-24-21-18-13-16(14-7-10-17(22)11-8-14)9-12-19(18)23-20(21)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyOFXMWWJTRFTETE-UHFFFAOYSA-N
XLogP6.63
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran?
The IUPAC name of 5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran (CID 57498451) is 5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran.
What is the SMILES notation for 5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran?
The canonical SMILES for 5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran is CSc1c(-c2ccccc2)oc2ccc(-c3ccc(F)cc3)cc12.
What is the InChIKey of 5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran?
The InChIKey is OFXMWWJTRFTETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FOS/c1-24-21-18-13-16(14-7-10-17(22)11-8-14)9-12-19(18)23-20(21)15-5-3-2-4-6-15/h2-13H,1H3.
What are the key properties of 5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran?
5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran has a molecular weight of 334.42 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran is sourced from PubChem (CID 57498451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).