2-chloro-N-[2-(methylsulfanyl)phenyl]propanamide

• ChemBase ID: 233622
• Molecular Formular: C10H12ClNOS
• Molecular Mass: 229.72638
• Monoisotopic Mass: 229.03281269
• SMILES: C(=O)(Nc1c(SC)cccc1)C(Cl)C
• Canonical SMILES: CSc1ccccc1NC(=O)C(Cl)C
• InChI: InChI=1S/C10H12ClNOS/c1-7(11)10(13)12-8-5-3-4-6-9(8)14-2/h3-7H,1-2H3,(H,12,13)
• InChIKey: JWZQNQRISJSEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(methylsulfanyl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[2-(methylsulfanyl)phenyl]propanamide
• Synonyms: 2-chloro-N-[2-(methylthio)phenyl]propanamide

Database IDs

• MDL Number: MFCD05263143
• PubChem SID: 164289532
• PubChem CID: 3856643

CALCULATED PROPERTIES

• Acid pKa: 12.472405
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9452813
• LogD (pH = 7.4): 2.945278
• Log P: 2.9452813
• Molar Refractivity: 62.927 cm^3
• Polarizability: 23.764015 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.662

Product Information

• Purity: 95%