4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid

C10H12FNO2S — CID 61317416

IUPAC4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid
SMILESNc1cc(F)ccc1SCCCC(=O)O
InChIInChI=1S/C10H12FNO2S/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5,12H2,(H,13,14)
InChIKeyVBSAPQYUARYISN-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.36
Rot. Bonds5

About 4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid

4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid (PubChem CID 61317416) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid
PubChem CID61317416
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid
SMILESNc1cc(F)ccc1SCCCC(=O)O
InChIInChI=1S/C10H12FNO2S/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5,12H2,(H,13,14)
InChIKeyVBSAPQYUARYISN-UHFFFAOYSA-N
XLogP2.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid?
The IUPAC name of 4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid (CID 61317416) is 4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid?
The canonical SMILES for 4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid is Nc1cc(F)ccc1SCCCC(=O)O.
What is the InChIKey of 4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid?
The InChIKey is VBSAPQYUARYISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5,12H2,(H,13,14).
What are the key properties of 4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid?
4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid has a molecular weight of 229.28 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-fluorophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 61317416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).