3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid

C16H14F3NO2S — CID 54486421

IUPAC3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESNc1ccccc1SCC(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO2S/c17-16(18,19)11-7-5-10(6-8-11)12(15(21)22)9-23-14-4-2-1-3-13(14)20/h1-8,12H,9,20H2,(H,21,22)
InChIKeyXSQGQCWWPOOPTE-UHFFFAOYSA-N
MW341.35 g/mol
LogP4.25
Rot. Bonds5

About 3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid

3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 54486421) has the molecular formula C16H14F3NO2S and a molecular weight of 341.35 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID54486421
Molecular FormulaC16H14F3NO2S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESNc1ccccc1SCC(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO2S/c17-16(18,19)11-7-5-10(6-8-11)12(15(21)22)9-23-14-4-2-1-3-13(14)20/h1-8,12H,9,20H2,(H,21,22)
InChIKeyXSQGQCWWPOOPTE-UHFFFAOYSA-N
XLogP4.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic 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-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid (CID 54486421) is 3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid is Nc1ccccc1SCC(C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is XSQGQCWWPOOPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2S/c17-16(18,19)11-7-5-10(6-8-11)12(15(21)22)9-23-14-4-2-1-3-13(14)20/h1-8,12H,9,20H2,(H,21,22).
What are the key properties of 3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid?
3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 341.35 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 54486421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).