3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid

C11H14FNO2S — CID 43466638

IUPAC3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid
SMILESO=C(O)CCNCCSc1ccccc1F
InChIInChI=1S/C11H14FNO2S/c12-9-3-1-2-4-10(9)16-8-7-13-6-5-11(14)15/h1-4,13H,5-8H2,(H,14,15)
InChIKeyBGMGAKUPEQFOFR-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.98
Rot. Bonds7

About 3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid

3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid (PubChem CID 43466638) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid
PubChem CID43466638
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid
SMILESO=C(O)CCNCCSc1ccccc1F
InChIInChI=1S/C11H14FNO2S/c12-9-3-1-2-4-10(9)16-8-7-13-6-5-11(14)15/h1-4,13H,5-8H2,(H,14,15)
InChIKeyBGMGAKUPEQFOFR-UHFFFAOYSA-N
XLogP1.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid?
The IUPAC name of 3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid (CID 43466638) is 3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid?
The canonical SMILES for 3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid is O=C(O)CCNCCSc1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid?
The InChIKey is BGMGAKUPEQFOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S/c12-9-3-1-2-4-10(9)16-8-7-13-6-5-11(14)15/h1-4,13H,5-8H2,(H,14,15).
What are the key properties of 3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid?
3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)sulfanylethylamino]propanoic acid is sourced from PubChem (CID 43466638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).