5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran

C17H14BrFOS — CID 90905619

IUPAC5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran
SMILESCCSc1c(-c2ccc(F)cc2)oc2c(C)cc(Br)cc12
InChIInChI=1S/C17H14BrFOS/c1-3-21-17-14-9-12(18)8-10(2)15(14)20-16(17)11-4-6-13(19)7-5-11/h4-9H,3H2,1-2H3
InChIKeyWPLPIXCYOJQOJS-UHFFFAOYSA-N
MW365.27 g/mol
LogP6.42
Rot. Bonds3

About 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran

5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran (PubChem CID 90905619) has the molecular formula C17H14BrFOS and a molecular weight of 365.27 g/mol. Its IUPAC name is 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran.

Molecular Properties

Compound Name5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran
PubChem CID90905619
Molecular FormulaC17H14BrFOS
Molecular Weight365.27 g/mol
Exact Mass363.99
IUPAC Name5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran
SMILESCCSc1c(-c2ccc(F)cc2)oc2c(C)cc(Br)cc12
InChIInChI=1S/C17H14BrFOS/c1-3-21-17-14-9-12(18)8-10(2)15(14)20-16(17)11-4-6-13(19)7-5-11/h4-9H,3H2,1-2H3
InChIKeyWPLPIXCYOJQOJS-UHFFFAOYSA-N
XLogP6.42
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.27
LogP ≤ 56.42
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)-7-methyl-1-benzofuran?
The IUPAC name of 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran (CID 90905619) is 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran.
What is the SMILES notation for 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran?
The canonical SMILES for 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran is CCSc1c(-c2ccc(F)cc2)oc2c(C)cc(Br)cc12.
What is the InChIKey of 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran?
The InChIKey is WPLPIXCYOJQOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFOS/c1-3-21-17-14-9-12(18)8-10(2)15(14)20-16(17)11-4-6-13(19)7-5-11/h4-9H,3H2,1-2H3.
What are the key properties of 5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran?
5-bromo-3-ethylsulfanyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran has a molecular weight of 365.27 g/mol, XLogP of 6.42, 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)-7-methyl-1-benzofuran is sourced from PubChem (CID 90905619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).