2-(3-ethylsulfanylanilino)benzoic acid

C15H15NO2S — CID 82254530

IUPAC2-(3-ethylsulfanylanilino)benzoic acid
SMILESCCSc1cccc(Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C15H15NO2S/c1-2-19-12-7-5-6-11(10-12)16-14-9-4-3-8-13(14)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)
InChIKeyLIWNFNNKPBGCFM-UHFFFAOYSA-N
MW273.36 g/mol
LogP4.24
Rot. Bonds5

About 2-(3-ethylsulfanylanilino)benzoic acid

2-(3-ethylsulfanylanilino)benzoic acid (PubChem CID 82254530) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(3-ethylsulfanylanilino)benzoic acid.

Molecular Properties

Compound Name2-(3-ethylsulfanylanilino)benzoic acid
PubChem CID82254530
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-(3-ethylsulfanylanilino)benzoic acid
SMILESCCSc1cccc(Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C15H15NO2S/c1-2-19-12-7-5-6-11(10-12)16-14-9-4-3-8-13(14)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)
InChIKeyLIWNFNNKPBGCFM-UHFFFAOYSA-N
XLogP4.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylanilino)benzoic acid?
The IUPAC name of 2-(3-ethylsulfanylanilino)benzoic acid (CID 82254530) is 2-(3-ethylsulfanylanilino)benzoic acid.
What is the SMILES notation for 2-(3-ethylsulfanylanilino)benzoic acid?
The canonical SMILES for 2-(3-ethylsulfanylanilino)benzoic acid is CCSc1cccc(Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-(3-ethylsulfanylanilino)benzoic acid?
The InChIKey is LIWNFNNKPBGCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-2-19-12-7-5-6-11(10-12)16-14-9-4-3-8-13(14)15(17)18/h3-10,16H,2H2,1H3,(H,17,18).
What are the key properties of 2-(3-ethylsulfanylanilino)benzoic acid?
2-(3-ethylsulfanylanilino)benzoic acid has a molecular weight of 273.36 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylanilino)benzoic acid is sourced from PubChem (CID 82254530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).