methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate

C10H11BrFNO2S — CID 139689452

IUPACmethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(N)c(F)cc1Br
InChIInChI=1S/C10H11BrFNO2S/c1-5(10(14)15-2)16-9-4-8(13)7(12)3-6(9)11/h3-5H,13H2,1-2H3
InChIKeyTUFPPYJAPQWQNT-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.82
Rot. Bonds3

About methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate

methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate (PubChem CID 139689452) has the molecular formula C10H11BrFNO2S and a molecular weight of 308.17 g/mol. Its IUPAC name is methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
PubChem CID139689452
Molecular FormulaC10H11BrFNO2S
Molecular Weight308.17 g/mol
Exact Mass306.97
IUPAC Namemethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(N)c(F)cc1Br
InChIInChI=1S/C10H11BrFNO2S/c1-5(10(14)15-2)16-9-4-8(13)7(12)3-6(9)11/h3-5H,13H2,1-2H3
InChIKeyTUFPPYJAPQWQNT-UHFFFAOYSA-N
XLogP2.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate 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

[(5-Acetamido-2-bromo-4-fluorophenyl)sulfanyl]acetic acid
CID 13563758
Cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
CID 19995645
1-Bromo-5-fluoro-4-isocyanato-2-propan-2-ylsulfanylbenzene
CID 21692184
Ethyl 2-(2-bromo-4-fluoro-5-isocyanatophenyl)sulfanylpropanoate
CID 21804311
2-Fluoro-5-(2-methoxycarbonylethylthio)aniline
CID 68513968
1-(5-Amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one
CID 70476095
S-(5-amino-2-bromo-4-fluorophenyl) propanethioate
CID 88693728
2-Methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689418
Butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
Ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689446
Butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689454
Butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689455

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate (CID 139689452) is methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate is COC(=O)C(C)Sc1cc(N)c(F)cc1Br.
What is the InChIKey of methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is TUFPPYJAPQWQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2S/c1-5(10(14)15-2)16-9-4-8(13)7(12)3-6(9)11/h3-5H,13H2,1-2H3.
What are the key properties of methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate?
methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 308.17 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 139689452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).