3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid

C10H12FNO2S — CID 61318028

IUPAC3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(CSc1ccc(F)cc1N)C(=O)O
InChIInChI=1S/C10H12FNO2S/c1-6(10(13)14)5-15-9-3-2-7(11)4-8(9)12/h2-4,6H,5,12H2,1H3,(H,13,14)
InChIKeyNIMBCQKFRLVYBU-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.22
Rot. Bonds4

About 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid

3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid (PubChem CID 61318028) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid
PubChem CID61318028
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(CSc1ccc(F)cc1N)C(=O)O
InChIInChI=1S/C10H12FNO2S/c1-6(10(13)14)5-15-9-3-2-7(11)4-8(9)12/h2-4,6H,5,12H2,1H3,(H,13,14)
InChIKeyNIMBCQKFRLVYBU-UHFFFAOYSA-N
XLogP2.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid (CID 61318028) is 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid is CC(CSc1ccc(F)cc1N)C(=O)O.
What is the InChIKey of 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is NIMBCQKFRLVYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c1-6(10(13)14)5-15-9-3-2-7(11)4-8(9)12/h2-4,6H,5,12H2,1H3,(H,13,14).
What are the key properties of 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid?
3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 229.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 61318028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).