methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate

C11H13BrO2S — CID 134634508

IUPACmethyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate
SMILESCOC(=O)CCc1cccc(SC)c1Br
InChIInChI=1S/C11H13BrO2S/c1-14-10(13)7-6-8-4-3-5-9(15-2)11(8)12/h3-5H,6-7H2,1-2H3
InChIKeyBDWROOIFGQTYST-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.28
Rot. Bonds4

About methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate

methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate (PubChem CID 134634508) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate
PubChem CID134634508
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Namemethyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate
SMILESCOC(=O)CCc1cccc(SC)c1Br
InChIInChI=1S/C11H13BrO2S/c1-14-10(13)7-6-8-4-3-5-9(15-2)11(8)12/h3-5H,6-7H2,1-2H3
InChIKeyBDWROOIFGQTYST-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate 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

methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate
CID 54095020
1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one
CID 170836475
methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134634555
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate
CID 157436730
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792
methyl 3-[3-(difluoromethoxy)-2-fluorophenyl]propanoate
CID 134634567
methyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate
CID 122626494
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 6-(2-bromophenyl)-4-oxohexanoate
CID 63899687

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate?
The IUPAC name of methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate (CID 134634508) is methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate.
What is the SMILES notation for methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate?
The canonical SMILES for methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate is COC(=O)CCc1cccc(SC)c1Br.
What is the InChIKey of methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate?
The InChIKey is BDWROOIFGQTYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-14-10(13)7-6-8-4-3-5-9(15-2)11(8)12/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate?
methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate has a molecular weight of 289.19 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 134634508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).