3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid

C11H13BrO2S — CID 117467082

IUPAC3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid
SMILESCSc1ccc(Br)cc1CC(C)C(=O)O
InChIInChI=1S/C11H13BrO2S/c1-7(11(13)14)5-8-6-9(12)3-4-10(8)15-2/h3-4,6-7H,5H2,1-2H3,(H,13,14)
InChIKeyWLJQIRRDIVGPGR-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.43
Rot. Bonds4

About 3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid

3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid (PubChem CID 117467082) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is 3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid
PubChem CID117467082
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid
SMILESCSc1ccc(Br)cc1CC(C)C(=O)O
InChIInChI=1S/C11H13BrO2S/c1-7(11(13)14)5-8-6-9(12)3-4-10(8)15-2/h3-4,6-7H,5H2,1-2H3,(H,13,14)
InChIKeyWLJQIRRDIVGPGR-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(5-bromo-2-methylsulfanylphenyl)-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-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid
CID 117481881
3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
CID 117394680
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
2-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117120735
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
CID 117394679
4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 60996788
3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117325705
4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
CID 116926951
(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid
CID 120510810
3-(3-bromo-2,4-difluorophenyl)-2-methylpropanoic acid
CID 84811503

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid (CID 117467082) is 3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid is CSc1ccc(Br)cc1CC(C)C(=O)O.
What is the InChIKey of 3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid?
The InChIKey is WLJQIRRDIVGPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-7(11(13)14)5-8-6-9(12)3-4-10(8)15-2/h3-4,6-7H,5H2,1-2H3,(H,13,14).
What are the key properties of 3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid?
3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid has a molecular weight of 289.19 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117467082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).