2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid

C9H11BrO3S — CID 81222814

IUPAC2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1ccc(Br)o1)C(=O)O
InChIInChI=1S/C9H11BrO3S/c1-9(2,8(11)12)14-5-6-3-4-7(10)13-6/h3-4H,5H2,1-2H3,(H,11,12)
InChIKeyLUHOHMDXZDCVRP-UHFFFAOYSA-N
MW279.15 g/mol
LogP3.14
Rot. Bonds4

About 2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid

2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 81222814) has the molecular formula C9H11BrO3S and a molecular weight of 279.15 g/mol. Its IUPAC name is 2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID81222814
Molecular FormulaC9H11BrO3S
Molecular Weight279.15 g/mol
Exact Mass277.96
IUPAC Name2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1ccc(Br)o1)C(=O)O
InChIInChI=1S/C9H11BrO3S/c1-9(2,8(11)12)14-5-6-3-4-7(10)13-6/h3-4H,5H2,1-2H3,(H,11,12)
InChIKeyLUHOHMDXZDCVRP-UHFFFAOYSA-N
XLogP3.14
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid (CID 81222814) is 2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid is CC(C)(SCc1ccc(Br)o1)C(=O)O.
What is the InChIKey of 2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is LUHOHMDXZDCVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S/c1-9(2,8(11)12)14-5-6-3-4-7(10)13-6/h3-4H,5H2,1-2H3,(H,11,12).
What are the key properties of 2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid?
2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 279.15 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81222814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).