2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid

C9H10FNO2S — CID 79366964

IUPAC2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid
SMILESCc1ccc(N)c(SC(F)C(=O)O)c1
InChIInChI=1S/C9H10FNO2S/c1-5-2-3-6(11)7(4-5)14-8(10)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)
InChIKeyXFOJANCGHZPDIX-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.05
Rot. Bonds3

About 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid

2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid (PubChem CID 79366964) has the molecular formula C9H10FNO2S and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid
PubChem CID79366964
Molecular FormulaC9H10FNO2S
Molecular Weight215.25 g/mol
Exact Mass215.04
IUPAC Name2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid
SMILESCc1ccc(N)c(SC(F)C(=O)O)c1
InChIInChI=1S/C9H10FNO2S/c1-5-2-3-6(11)7(4-5)14-8(10)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)
InChIKeyXFOJANCGHZPDIX-UHFFFAOYSA-N
XLogP2.05
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.05
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 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid?
The IUPAC name of 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid (CID 79366964) is 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid.
What is the SMILES notation for 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid?
The canonical SMILES for 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid is Cc1ccc(N)c(SC(F)C(=O)O)c1.
What is the InChIKey of 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid?
The InChIKey is XFOJANCGHZPDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2S/c1-5-2-3-6(11)7(4-5)14-8(10)9(12)13/h2-4,8H,11H2,1H3,(H,12,13).
What are the key properties of 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid?
2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid has a molecular weight of 215.25 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid is sourced from PubChem (CID 79366964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).