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

C8H8FNO2S — CID 61320082

IUPAC2-(4-amino-2-fluorophenyl)sulfanylacetic acid
SMILESNc1ccc(SCC(=O)O)c(F)c1
InChIInChI=1S/C8H8FNO2S/c9-6-3-5(10)1-2-7(6)13-4-8(11)12/h1-3H,4,10H2,(H,11,12)
InChIKeyMMJNPBNWLPJQFT-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.58
Rot. Bonds3

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

2-(4-amino-2-fluorophenyl)sulfanylacetic acid (PubChem CID 61320082) has the molecular formula C8H8FNO2S and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-(4-amino-2-fluorophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-amino-2-fluorophenyl)sulfanylacetic acid
PubChem CID61320082
Molecular FormulaC8H8FNO2S
Molecular Weight201.22 g/mol
Exact Mass201.03
IUPAC Name2-(4-amino-2-fluorophenyl)sulfanylacetic acid
SMILESNc1ccc(SCC(=O)O)c(F)c1
InChIInChI=1S/C8H8FNO2S/c9-6-3-5(10)1-2-7(6)13-4-8(11)12/h1-3H,4,10H2,(H,11,12)
InChIKeyMMJNPBNWLPJQFT-UHFFFAOYSA-N
XLogP1.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.58
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-(4-amino-2-fluorophenyl)sulfanylacetic acid?
The IUPAC name of 2-(4-amino-2-fluorophenyl)sulfanylacetic acid (CID 61320082) is 2-(4-amino-2-fluorophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-amino-2-fluorophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-amino-2-fluorophenyl)sulfanylacetic acid is Nc1ccc(SCC(=O)O)c(F)c1.
What is the InChIKey of 2-(4-amino-2-fluorophenyl)sulfanylacetic acid?
The InChIKey is MMJNPBNWLPJQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO2S/c9-6-3-5(10)1-2-7(6)13-4-8(11)12/h1-3H,4,10H2,(H,11,12).
What are the key properties of 2-(4-amino-2-fluorophenyl)sulfanylacetic acid?
2-(4-amino-2-fluorophenyl)sulfanylacetic acid has a molecular weight of 201.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluorophenyl)sulfanylacetic acid is sourced from PubChem (CID 61320082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).