3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid

C9H11BrO3S — CID 64914473

IUPAC3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1ccc(Br)o1)C(=O)O
InChIInChI=1S/C9H11BrO3S/c1-6(9(11)12)4-14-5-7-2-3-8(10)13-7/h2-3,6H,4-5H2,1H3,(H,11,12)
InChIKeyYUGHSNWXNFRYDQ-UHFFFAOYSA-N
MW279.15 g/mol
LogP3.00
Rot. Bonds5

About 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid

3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 64914473) has the molecular formula C9H11BrO3S and a molecular weight of 279.15 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID64914473
Molecular FormulaC9H11BrO3S
Molecular Weight279.15 g/mol
Exact Mass277.96
IUPAC Name3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1ccc(Br)o1)C(=O)O
InChIInChI=1S/C9H11BrO3S/c1-6(9(11)12)4-14-5-7-2-3-8(10)13-7/h2-3,6H,4-5H2,1H3,(H,11,12)
InChIKeyYUGHSNWXNFRYDQ-UHFFFAOYSA-N
XLogP3.00
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(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

Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914111
4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine
CID 66233049
2-bromo-5-(2-chloroethylsulfanylmethyl)furan
CID 131219734
2-[(5-bromofuran-2-yl)methylamino]-3-methylpentanoic acid
CID 82344547
3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265100
3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 105402279
methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776191
2-(5-bromofuran-2-yl)-2,4-dimethylpentanoic acid
CID 83845206
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 106861575
5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid
CID 66230278
2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid
CID 64915706

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid (CID 64914473) is 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid is CC(CSCc1ccc(Br)o1)C(=O)O.
What is the InChIKey of 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is YUGHSNWXNFRYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S/c1-6(9(11)12)4-14-5-7-2-3-8(10)13-7/h2-3,6H,4-5H2,1H3,(H,11,12).
What are the key properties of 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid?
3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 279.15 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 64914473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).