2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide

• ChemBase ID: 3412
• Molecular Formular: C10H11Cl2NO2S
• Molecular Mass: 280.17084
• Monoisotopic Mass: 278.98875496
• SMILES: O=C(NCCS)COc1ccc(cc1Cl)Cl
• Canonical SMILES: SCCNC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C10H11Cl2NO2S/c11-7-1-2-9(8(12)5-7)15-6-10(14)13-3-4-16/h1-2,5,16H,3-4,6H2,(H,13,14)
• InChIKey: ZKLFUOFLXGWIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide
• IUPAC Traditional name: dica
• Synonyms: Dica

Database IDs

• PubChem SID: 162103339
• PubChem CID: 448572

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.07117
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3237298
• LogD (pH = 7.4): 2.3228822
• Log P: 2.3237405
• Molar Refractivity: 67.4092 cm^3
• Polarizability: 26.473438 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.07
• LOG S: -3.68
• Solubility (Water): 5.84e-02 g/l

DETAILS

DrugBank - DB03762

Drug information: experimental