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

C16H12BrFOS — CID 90825813

IUPAC5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-1-benzofuran
SMILESCCSc1c(-c2ccc(F)cc2)oc2ccc(Br)cc12
InChIInChI=1S/C16H12BrFOS/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
InChIKeyONEZIEABINYDCK-UHFFFAOYSA-N
MW351.24 g/mol
LogP6.11
Rot. Bonds3

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

5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-1-benzofuran (PubChem CID 90825813) has the molecular formula C16H12BrFOS and a molecular weight of 351.24 g/mol. Its IUPAC name is 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-1-benzofuran.

Molecular Properties

Compound Name5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-1-benzofuran
PubChem CID90825813
Molecular FormulaC16H12BrFOS
Molecular Weight351.24 g/mol
Exact Mass349.98
IUPAC Name5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-1-benzofuran
SMILESCCSc1c(-c2ccc(F)cc2)oc2ccc(Br)cc12
InChIInChI=1S/C16H12BrFOS/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
InChIKeyONEZIEABINYDCK-UHFFFAOYSA-N
XLogP6.11
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.24
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-1-benzofuran?
The IUPAC name of 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-1-benzofuran (CID 90825813) is 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-1-benzofuran.
What is the SMILES notation for 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-1-benzofuran?
The canonical SMILES for 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-1-benzofuran is CCSc1c(-c2ccc(F)cc2)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-1-benzofuran?
The InChIKey is ONEZIEABINYDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFOS/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 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-1-benzofuran?
5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-1-benzofuran has a molecular weight of 351.24 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-1-benzofuran is sourced from PubChem (CID 90825813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).