2-(methylsulfanyl)benzoyl chloride

• ChemBase ID: 116331
• Molecular Formular: C8H7ClOS
• Molecular Mass: 186.65858
• Monoisotopic Mass: 185.99061352
• SMILES: c1(C(=O)Cl)c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)Cl
• InChI: InChI=1S/C8H7ClOS/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
• InChIKey: AAWPBDPLOOSGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)benzoyl chloride
• IUPAC Traditional name: 2-(methylsulfanyl)benzoyl chloride
• Synonyms: 2-(methylthio)benzoyl chloride

Database IDs

• MDL Number: MFCD16652997
• PubChem SID: 162102186
• PubChem CID: 12576798

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7923756
• LogD (pH = 7.4): 2.7923756
• Log P: 2.7923756
• Molar Refractivity: 49.9316 cm^3
• Polarizability: 18.966053 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.073

Product Information

• Purity: 95+%