2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid

C16H16FNO2S — CID 105345155

IUPAC2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSc2ccc(F)cc2N)cc1
InChIInChI=1S/C16H16FNO2S/c1-10(16(19)20)12-4-2-11(3-5-12)9-21-15-7-6-13(17)8-14(15)18/h2-8,10H,9,18H2,1H3,(H,19,20)
InChIKeyLZTHOLRPRAWAPO-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.89
Rot. Bonds5

About 2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid

2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid (PubChem CID 105345155) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid
PubChem CID105345155
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSc2ccc(F)cc2N)cc1
InChIInChI=1S/C16H16FNO2S/c1-10(16(19)20)12-4-2-11(3-5-12)9-21-15-7-6-13(17)8-14(15)18/h2-8,10H,9,18H2,1H3,(H,19,20)
InChIKeyLZTHOLRPRAWAPO-UHFFFAOYSA-N
XLogP3.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]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

Related Compounds

8-Fluoro-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 367309
[2-(4-Aminophenylthio)-4-fluorophenyl]acetic acid
CID 12756953
alpha-[[(2-Aminophenyl)-thio]-methyl]-4-(trifluoromethyl)-benzene acetic acid
CID 54486421
2-[(2-Amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid
CID 59925811
Methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 67795431
3-(2-Aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 67941505
1-[4-[4-(3-Amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90264511
2-[4-[2-Amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene
CID 142916317
2-[3-Fluoro-4-(methylsulfanylamino)phenyl]-3-phenylpropanoic acid
CID 144084660
2-[3-Fluoro-4-(methylsulfanylamino)phenyl]-2-(4-methylphenyl)acetic acid
CID 144084663
(2-{[2-Amino-4-(trifluoromethyl)phenyl]sulfanyl}-4-fluorophenyl)acetic acid
CID 4083683
Ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate
CID 42643698

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid (CID 105345155) is 2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CSc2ccc(F)cc2N)cc1.
What is the InChIKey of 2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is LZTHOLRPRAWAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-10(16(19)20)12-4-2-11(3-5-12)9-21-15-7-6-13(17)8-14(15)18/h2-8,10H,9,18H2,1H3,(H,19,20).
What are the key properties of 2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid?
2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 105345155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).