3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid

C9H10FNO2S — CID 50850059

IUPAC3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid
SMILESNc1ccc(F)cc1SCCC(=O)O
InChIInChI=1S/C9H10FNO2S/c10-6-1-2-7(11)8(5-6)14-4-3-9(12)13/h1-2,5H,3-4,11H2,(H,12,13)
InChIKeyKSYKGSDWELXCNF-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.97
Rot. Bonds4

About 3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid

3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid (PubChem CID 50850059) has the molecular formula C9H10FNO2S and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid
PubChem CID50850059
Molecular FormulaC9H10FNO2S
Molecular Weight215.25 g/mol
Exact Mass215.04
IUPAC Name3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid
SMILESNc1ccc(F)cc1SCCC(=O)O
InChIInChI=1S/C9H10FNO2S/c10-6-1-2-7(11)8(5-6)14-4-3-9(12)13/h1-2,5H,3-4,11H2,(H,12,13)
InChIKeyKSYKGSDWELXCNF-UHFFFAOYSA-N
XLogP1.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-amino-5-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

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid (CID 50850059) is 3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid is Nc1ccc(F)cc1SCCC(=O)O.
What is the InChIKey of 3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid?
The InChIKey is KSYKGSDWELXCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2S/c10-6-1-2-7(11)8(5-6)14-4-3-9(12)13/h1-2,5H,3-4,11H2,(H,12,13).
What are the key properties of 3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid?
3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid has a molecular weight of 215.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-fluorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 50850059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).