2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid

C14H13NO2S — CID 827122

IUPAC2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid
SMILESNc1ccc(Sc2ccccc2CC(=O)O)cc1
InChIInChI=1S/C14H13NO2S/c15-11-5-7-12(8-6-11)18-13-4-2-1-3-10(13)9-14(16)17/h1-8H,9,15H2,(H,16,17)
InChIKeyGBMLBDGKYWTNLN-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.05
Rot. Bonds4

About 2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid

2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid (PubChem CID 827122) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid
PubChem CID827122
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid
SMILESNc1ccc(Sc2ccccc2CC(=O)O)cc1
InChIInChI=1S/C14H13NO2S/c15-11-5-7-12(8-6-11)18-13-4-2-1-3-10(13)9-14(16)17/h1-8H,9,15H2,(H,16,17)
InChIKeyGBMLBDGKYWTNLN-UHFFFAOYSA-N
XLogP3.05
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.05
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-(4-aminophenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid (CID 827122) is 2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid is Nc1ccc(Sc2ccccc2CC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid?
The InChIKey is GBMLBDGKYWTNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c15-11-5-7-12(8-6-11)18-13-4-2-1-3-10(13)9-14(16)17/h1-8H,9,15H2,(H,16,17).
What are the key properties of 2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid?
2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid has a molecular weight of 259.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 827122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).