7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran

C21H21BrO3S — CID 175480091

IUPAC7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran
SMILESCC(C)c1ccc(C=CS(C)=O)c(OCc2cc(Br)c3occc3c2)c1
InChIInChI=1S/C21H21BrO3S/c1-14(2)17-5-4-16(7-9-26(3)23)20(12-17)25-13-15-10-18-6-8-24-21(18)19(22)11-15/h4-12,14H,13H2,1-3H3
InChIKeyKCIZHDSIOGKVHG-UHFFFAOYSA-N
MW433.37 g/mol
LogP6.25
Rot. Bonds6

About 7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran

7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran (PubChem CID 175480091) has the molecular formula C21H21BrO3S and a molecular weight of 433.37 g/mol. Its IUPAC name is 7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran.

Molecular Properties

Compound Name7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran
PubChem CID175480091
Molecular FormulaC21H21BrO3S
Molecular Weight433.37 g/mol
Exact Mass432.04
IUPAC Name7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran
SMILESCC(C)c1ccc(C=CS(C)=O)c(OCc2cc(Br)c3occc3c2)c1
InChIInChI=1S/C21H21BrO3S/c1-14(2)17-5-4-16(7-9-26(3)23)20(12-17)25-13-15-10-18-6-8-24-21(18)19(22)11-15/h4-12,14H,13H2,1-3H3
InChIKeyKCIZHDSIOGKVHG-UHFFFAOYSA-N
XLogP6.25
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.37
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran?
The IUPAC name of 7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran (CID 175480091) is 7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran.
What is the SMILES notation for 7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran?
The canonical SMILES for 7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran is CC(C)c1ccc(C=CS(C)=O)c(OCc2cc(Br)c3occc3c2)c1.
What is the InChIKey of 7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran?
The InChIKey is KCIZHDSIOGKVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO3S/c1-14(2)17-5-4-16(7-9-26(3)23)20(12-17)25-13-15-10-18-6-8-24-21(18)19(22)11-15/h4-12,14H,13H2,1-3H3.
What are the key properties of 7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran?
7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran has a molecular weight of 433.37 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran is sourced from PubChem (CID 175480091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).