2-(methylamino)-N-[2-(methylsulfanyl)phenyl]acetamide hydrochloride

• ChemBase ID: 233115
• Molecular Formular: C10H15ClN2OS
• Molecular Mass: 246.7569
• Monoisotopic Mass: 246.05936179
• SMILES: N(c1c(SC)cccc1)C(=O)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1ccccc1SC.Cl
• InChI: InChI=1S/C10H14N2OS.ClH/c1-11-7-10(13)12-8-5-3-4-6-9(8)14-2;/h3-6,11H,7H2,1-2H3,(H,12,13);1H
• InChIKey: YHLQFOUENOQHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[2-(methylsulfanyl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: 2-(methylamino)-N-[2-(methylsulfanyl)phenyl]acetamide hydrochloride
• Synonyms: 2-(methylamino)-N-[2-(methylthio)phenyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD07286293
• PubChem SID: 164289025
• PubChem CID: 16243345

CALCULATED PROPERTIES

• Acid pKa: 12.598969
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.422852
• LogD (pH = 7.4): 0.26451555
• Log P: 1.3476238
• Molar Refractivity: 61.8142 cm^3
• Polarizability: 23.462265 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.95

Product Information

• Purity: 95%
• Salt Data: HCl