2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid

C10H10BrClFNO2S — CID 19800622

IUPAC2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid
SMILESNc1cc(SC(CCBr)C(=O)O)c(Cl)cc1F
InChIInChI=1S/C10H10BrClFNO2S/c11-2-1-8(10(15)16)17-9-4-7(14)6(13)3-5(9)12/h3-4,8H,1-2,14H2,(H,15,16)
InChIKeyDABWTQWMSHBHPW-UHFFFAOYSA-N
MW342.62 g/mol
LogP3.39
Rot. Bonds5

About 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid

2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid (PubChem CID 19800622) has the molecular formula C10H10BrClFNO2S and a molecular weight of 342.62 g/mol. Its IUPAC name is 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid.

Molecular Properties

Compound Name2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid
PubChem CID19800622
Molecular FormulaC10H10BrClFNO2S
Molecular Weight342.62 g/mol
Exact Mass340.93
IUPAC Name2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid
SMILESNc1cc(SC(CCBr)C(=O)O)c(Cl)cc1F
InChIInChI=1S/C10H10BrClFNO2S/c11-2-1-8(10(15)16)17-9-4-7(14)6(13)3-5(9)12/h3-4,8H,1-2,14H2,(H,15,16)
InChIKeyDABWTQWMSHBHPW-UHFFFAOYSA-N
XLogP3.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic 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

Acetic acid, [(5-amino-2-chloro-4-fluorophenyl)thio]-, methyl ester
CID 11021285
[(5-Amino-2-chloro-4-fluorophenyl)sulfanyl]acetic acid
CID 13563756
Ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 15136932
Propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 19047152
1-(5-Amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid
CID 19800624
1-(5-Amino-2-chloro-4-fluorophenylthio)-cyclopropanecarboxylic acid
CID 19800626
2-(2-Chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid
CID 22073027
Methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 22073028
2-(5-Amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid
CID 22073030
2-(2-Chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetic acid
CID 22073041
Ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 22073057
Butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 22073075

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid?
The IUPAC name of 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid (CID 19800622) is 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid.
What is the SMILES notation for 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid?
The canonical SMILES for 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid is Nc1cc(SC(CCBr)C(=O)O)c(Cl)cc1F.
What is the InChIKey of 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid?
The InChIKey is DABWTQWMSHBHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClFNO2S/c11-2-1-8(10(15)16)17-9-4-7(14)6(13)3-5(9)12/h3-4,8H,1-2,14H2,(H,15,16).
What are the key properties of 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid?
2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid has a molecular weight of 342.62 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid is sourced from PubChem (CID 19800622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).