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

C22H17FOS — CID 91113340

IUPAC3-ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran
SMILESCCSc1c(-c2ccc(F)cc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C22H17FOS/c1-2-25-22-19-14-17(15-6-4-3-5-7-15)10-13-20(19)24-21(22)16-8-11-18(23)12-9-16/h3-14H,2H2,1H3
InChIKeyPHSPNDWMJTUSTF-UHFFFAOYSA-N
MW348.44 g/mol
LogP7.02
Rot. Bonds4

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

3-ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran (PubChem CID 91113340) has the molecular formula C22H17FOS and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran.

Molecular Properties

Compound Name3-ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran
PubChem CID91113340
Molecular FormulaC22H17FOS
Molecular Weight348.44 g/mol
Exact Mass348.10
IUPAC Name3-ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran
SMILESCCSc1c(-c2ccc(F)cc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C22H17FOS/c1-2-25-22-19-14-17(15-6-4-3-5-7-15)10-13-20(19)24-21(22)16-8-11-18(23)12-9-16/h3-14H,2H2,1H3
InChIKeyPHSPNDWMJTUSTF-UHFFFAOYSA-N
XLogP7.02
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran?
The IUPAC name of 3-ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran (CID 91113340) is 3-ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran.
What is the SMILES notation for 3-ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran?
The canonical SMILES for 3-ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran is CCSc1c(-c2ccc(F)cc2)oc2ccc(-c3ccccc3)cc12.
What is the InChIKey of 3-ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran?
The InChIKey is PHSPNDWMJTUSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FOS/c1-2-25-22-19-14-17(15-6-4-3-5-7-15)10-13-20(19)24-21(22)16-8-11-18(23)12-9-16/h3-14H,2H2,1H3.
What are the key properties of 3-ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran?
3-ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran has a molecular weight of 348.44 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran is sourced from PubChem (CID 91113340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).