5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran

C17H11FOS — CID 102160343

IUPAC5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran
SMILESCSc1oc2ccc(F)cc2c1C#Cc1ccccc1
InChIInChI=1S/C17H11FOS/c1-20-17-14(9-7-12-5-3-2-4-6-12)15-11-13(18)8-10-16(15)19-17/h2-6,8,10-11H,1H3
InChIKeyLRQYTTUOVYGSCH-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.69
Rot. Bonds1

About 5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran

5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran (PubChem CID 102160343) has the molecular formula C17H11FOS and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran.

Molecular Properties

Compound Name5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran
PubChem CID102160343
Molecular FormulaC17H11FOS
Molecular Weight282.34 g/mol
Exact Mass282.05
IUPAC Name5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran
SMILESCSc1oc2ccc(F)cc2c1C#Cc1ccccc1
InChIInChI=1S/C17H11FOS/c1-20-17-14(9-7-12-5-3-2-4-6-12)15-11-13(18)8-10-16(15)19-17/h2-6,8,10-11H,1H3
InChIKeyLRQYTTUOVYGSCH-UHFFFAOYSA-N
XLogP4.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran?
The IUPAC name of 5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran (CID 102160343) is 5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran.
What is the SMILES notation for 5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran?
The canonical SMILES for 5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran is CSc1oc2ccc(F)cc2c1C#Cc1ccccc1.
What is the InChIKey of 5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran?
The InChIKey is LRQYTTUOVYGSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FOS/c1-20-17-14(9-7-12-5-3-2-4-6-12)15-11-13(18)8-10-16(15)19-17/h2-6,8,10-11H,1H3.
What are the key properties of 5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran?
5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran has a molecular weight of 282.34 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran is sourced from PubChem (CID 102160343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).