2-chloro-5-(methylsulfanyl)benzamide

• ChemBase ID: 260315
• Molecular Formular: C8H8ClNOS
• Molecular Mass: 201.67322
• Monoisotopic Mass: 201.00151256
• SMILES: c1(C(=O)N)c(ccc(c1)SC)Cl
• Canonical SMILES: CSc1ccc(c(c1)C(=O)N)Cl
• InChI: InChI=1S/C8H8ClNOS/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H2,10,11)
• InChIKey: NLPPJZYFXDIBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(methylsulfanyl)benzamide
• IUPAC Traditional name: 2-chloro-5-(methylsulfanyl)benzamide
• Synonyms: 2-chloro-5-(methylsulfanyl)benzamide

Database IDs

• MDL Number: MFCD06384552
• PubChem SID: 164316225
• PubChem CID: 2594451

CALCULATED PROPERTIES

• Acid pKa: 12.908412
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0561478
• LogD (pH = 7.4): 2.0561492
• Log P: 2.0561478
• Molar Refractivity: 52.7001 cm^3
• Polarizability: 19.949389 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.335

Product Information

• Purity: 95%