2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid

C10H12FNO2S — CID 43465874

IUPAC2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid
SMILESO=C(O)CNCCSc1ccc(F)cc1
InChIInChI=1S/C10H12FNO2S/c11-8-1-3-9(4-2-8)15-6-5-12-7-10(13)14/h1-4,12H,5-7H2,(H,13,14)
InChIKeyXDMPUVNDNCBUQX-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.59
Rot. Bonds6

About 2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid

2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid (PubChem CID 43465874) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid
PubChem CID43465874
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid
SMILESO=C(O)CNCCSc1ccc(F)cc1
InChIInChI=1S/C10H12FNO2S/c11-8-1-3-9(4-2-8)15-6-5-12-7-10(13)14/h1-4,12H,5-7H2,(H,13,14)
InChIKeyXDMPUVNDNCBUQX-UHFFFAOYSA-N
XLogP1.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.59
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 2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid (CID 43465874) is 2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid is O=C(O)CNCCSc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid?
The InChIKey is XDMPUVNDNCBUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c11-8-1-3-9(4-2-8)15-6-5-12-7-10(13)14/h1-4,12H,5-7H2,(H,13,14).
What are the key properties of 2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid?
2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid has a molecular weight of 229.28 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfanylethylamino]acetic acid is sourced from PubChem (CID 43465874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).