3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid

C11H13BrO2S — CID 64914111

IUPAC3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H13BrO2S/c1-8(11(13)14)6-15-7-9-2-4-10(12)5-3-9/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeyJPIPTEFUATUOKZ-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.40
Rot. Bonds5

About 3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid

3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 64914111) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID64914111
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H13BrO2S/c1-8(11(13)14)6-15-7-9-2-4-10(12)5-3-9/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeyJPIPTEFUATUOKZ-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(4-bromophenyl)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

2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid
CID 3289293
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 105402279
3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64914473
3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 78912115
(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443175
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
CID 64915312
3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 106861575
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11712517
(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
CID 44581586

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid (CID 64914111) is 3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid is CC(CSCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is JPIPTEFUATUOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-8(11(13)14)6-15-7-9-2-4-10(12)5-3-9/h2-5,8H,6-7H2,1H3,(H,13,14).
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid?
3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 289.19 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 64914111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).