2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid

C9H9ClFNO2S — CID 22073030

IUPAC2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid
SMILESCC(Sc1cc(N)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C9H9ClFNO2S/c1-4(9(13)14)15-8-3-7(12)6(11)2-5(8)10/h2-4H,12H2,1H3,(H,13,14)
InChIKeyJGRODPOASIDMCM-UHFFFAOYSA-N
MW249.69 g/mol
LogP2.63
Rot. Bonds3

About 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid

2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid (PubChem CID 22073030) has the molecular formula C9H9ClFNO2S and a molecular weight of 249.69 g/mol. Its IUPAC name is 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid
PubChem CID22073030
Molecular FormulaC9H9ClFNO2S
Molecular Weight249.69 g/mol
Exact Mass249.00
IUPAC Name2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid
SMILESCC(Sc1cc(N)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C9H9ClFNO2S/c1-4(9(13)14)15-8-3-7(12)6(11)2-5(8)10/h2-4H,12H2,1H3,(H,13,14)
InChIKeyJGRODPOASIDMCM-UHFFFAOYSA-N
XLogP2.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic 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-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid
CID 116852479
methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689898
S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate
CID 11107715
methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate
CID 139690013
2-(2,5-difluorophenyl)sulfanylpropanoic acid
CID 16772336
methyl 2-(5-amino-2-chloro-4-fluorophenoxy)propanoate
CID 22073037
4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline
CID 19806972
2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid
CID 134098228
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689642
ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 139689614
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
S-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate
CID 88655773

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid (CID 22073030) is 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid is CC(Sc1cc(N)c(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid?
The InChIKey is JGRODPOASIDMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2S/c1-4(9(13)14)15-8-3-7(12)6(11)2-5(8)10/h2-4H,12H2,1H3,(H,13,14).
What are the key properties of 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid?
2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid has a molecular weight of 249.69 g/mol, XLogP of 2.63, 3 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)sulfanylpropanoic acid is sourced from PubChem (CID 22073030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).