2-(ethylsulfanyl)benzoyl chloride

• ChemBase ID: 116332
• Molecular Formular: C9H9ClOS
• Molecular Mass: 200.68516
• Monoisotopic Mass: 200.00626359
• SMILES: c1(C(=O)Cl)c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1C(=O)Cl
• InChI: InChI=1S/C9H9ClOS/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3
• InChIKey: PRFYPNGSTNJXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)benzoyl chloride
• IUPAC Traditional name: 2-(ethylsulfanyl)benzoyl chloride
• Synonyms: 2-(ethylthio)benzoyl chloride

Database IDs

• MDL Number: MFCD16652998
• PubChem SID: 162101714
• PubChem CID: 14853175

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0454054
• LogD (pH = 7.4): 3.0454054
• Log P: 3.0454054
• Molar Refractivity: 54.7294 cm^3
• Polarizability: 20.803965 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.586

Product Information

• Purity: 95+%