2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid

C11H14FNO2S — CID 143443949

IUPAC2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid
SMILESCCSNc1ccc(C(C)C(=O)O)cc1F
InChIInChI=1S/C11H14FNO2S/c1-3-16-13-10-5-4-8(6-9(10)12)7(2)11(14)15/h4-7,13H,3H2,1-2H3,(H,14,15)
InChIKeyFUNCOAQQMPLKTL-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.09
Rot. Bonds5

About 2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid

2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid (PubChem CID 143443949) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid
PubChem CID143443949
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid
SMILESCCSNc1ccc(C(C)C(=O)O)cc1F
InChIInChI=1S/C11H14FNO2S/c1-3-16-13-10-5-4-8(6-9(10)12)7(2)11(14)15/h4-7,13H,3H2,1-2H3,(H,14,15)
InChIKeyFUNCOAQQMPLKTL-UHFFFAOYSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid?
The IUPAC name of 2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid (CID 143443949) is 2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid?
The canonical SMILES for 2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid is CCSNc1ccc(C(C)C(=O)O)cc1F.
What is the InChIKey of 2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid?
The InChIKey is FUNCOAQQMPLKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-3-16-13-10-5-4-8(6-9(10)12)7(2)11(14)15/h4-7,13H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid?
2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylsulfanylamino)-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 143443949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).