2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid

C13H13BrO3S — CID 123338816

IUPAC2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid
SMILESCC(C)Sc1c(CC(=O)O)oc2ccc(Br)cc12
InChIInChI=1S/C13H13BrO3S/c1-7(2)18-13-9-5-8(14)3-4-10(9)17-11(13)6-12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyXNFLIVGILLGWMH-UHFFFAOYSA-N
MW329.22 g/mol
LogP4.32
Rot. Bonds4

About 2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid

2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid (PubChem CID 123338816) has the molecular formula C13H13BrO3S and a molecular weight of 329.22 g/mol. Its IUPAC name is 2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid
PubChem CID123338816
Molecular FormulaC13H13BrO3S
Molecular Weight329.22 g/mol
Exact Mass327.98
IUPAC Name2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid
SMILESCC(C)Sc1c(CC(=O)O)oc2ccc(Br)cc12
InChIInChI=1S/C13H13BrO3S/c1-7(2)18-13-9-5-8(14)3-4-10(9)17-11(13)6-12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyXNFLIVGILLGWMH-UHFFFAOYSA-N
XLogP4.32
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid?
The IUPAC name of 2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid (CID 123338816) is 2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid is CC(C)Sc1c(CC(=O)O)oc2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid?
The InChIKey is XNFLIVGILLGWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3S/c1-7(2)18-13-9-5-8(14)3-4-10(9)17-11(13)6-12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid?
2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid has a molecular weight of 329.22 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-propan-2-ylsulfanyl-1-benzofuran-2-yl)acetic acid is sourced from PubChem (CID 123338816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).