2-chloro-6-(methylsulfanyl)benzamide

• ChemBase ID: 248467
• Molecular Formular: C8H8ClNOS
• Molecular Mass: 201.67322
• Monoisotopic Mass: 201.00151256
• SMILES: c1(C(=O)N)c(SC)cccc1Cl
• Canonical SMILES: CSc1cccc(c1C(=O)N)Cl
• InChI: InChI=1S/C8H8ClNOS/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H2,10,11)
• InChIKey: WKRGXFXDWBBOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(methylsulfanyl)benzamide
• IUPAC Traditional name: 2-chloro-6-(methylsulfanyl)benzamide
• Synonyms: 2-chloro-6-(methylsulfanyl)benzamide

Database IDs

• PubChem SID: 164304377
• PubChem CID: 71758507

CALCULATED PROPERTIES

• Acid pKa: 12.790625
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0561478
• LogD (pH = 7.4): 2.0561495
• Log P: 2.0561478
• Molar Refractivity: 52.7001 cm^3
• Polarizability: 19.956745 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%