2-((2-Aminophenyl)thio)benzoic acid

C13H11NO2S — CID 10955828

IUPAC2-(2-aminophenyl)sulfanylbenzoic acid
SMILESC1=CC=C(C(=C1)C(=O)O)SC2=CC=CC=C2N
InChIInChI=1S/C13H11NO2S/c14-10-6-2-4-8-12(10)17-11-7-3-1-5-9(11)13(15)16/h1-8H,14H2,(H,15,16)
InChIKeyRMNTUOAOPRWVLP-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.70
Rot. Bonds3

About 2-((2-Aminophenyl)thio)benzoic acid

2-((2-Aminophenyl)thio)benzoic acid (PubChem CID 10955828) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-((2-Aminophenyl)thio)benzoic acid
PubChem CID10955828
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name2-(2-aminophenyl)sulfanylbenzoic acid
SMILESC1=CC=C(C(=C1)C(=O)O)SC2=CC=CC=C2N
InChIInChI=1S/C13H11NO2S/c14-10-6-2-4-8-12(10)17-11-7-3-1-5-9(11)13(15)16/h1-8H,14H2,(H,15,16)
InChIKeyRMNTUOAOPRWVLP-UHFFFAOYSA-N
XLogP2.70
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity272

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-Aminophenyl)thio)benzoic acid?
The IUPAC name of 2-((2-Aminophenyl)thio)benzoic acid (CID 10955828) is 2-(2-aminophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-((2-Aminophenyl)thio)benzoic acid?
The canonical SMILES for 2-((2-Aminophenyl)thio)benzoic acid is C1=CC=C(C(=C1)C(=O)O)SC2=CC=CC=C2N.
What is the InChIKey of 2-((2-Aminophenyl)thio)benzoic acid?
The InChIKey is RMNTUOAOPRWVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c14-10-6-2-4-8-12(10)17-11-7-3-1-5-9(11)13(15)16/h1-8H,14H2,(H,15,16).
What are the key properties of 2-((2-Aminophenyl)thio)benzoic acid?
2-((2-Aminophenyl)thio)benzoic acid has a molecular weight of 245.30 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-((2-Aminophenyl)thio)benzoic acid is sourced from PubChem (CID 10955828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).