2-(benzylsulfanyl)acetyl chloride

• ChemBase ID: 118458
• Molecular Formular: C9H9ClOS
• Molecular Mass: 200.68516
• Monoisotopic Mass: 200.00626359
• SMILES: C(=O)(Cl)CSCc1ccccc1
• Canonical SMILES: ClC(=O)CSCc1ccccc1
• InChI: InChI=1S/C9H9ClOS/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: XBHCZTBLBGYYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)acetyl chloride
• IUPAC Traditional name: 2-(benzylsulfanyl)acetyl chloride
• Synonyms: (benzylthio)acetyl chloride

Database IDs

• MDL Number: MFCD16653395
• PubChem SID: 162099083
• PubChem CID: 13259237

CALCULATED PROPERTIES

• Acid pKa: 18.535963
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5442538
• LogD (pH = 7.4): 2.5442538
• Log P: 2.5442538
• Molar Refractivity: 53.6442 cm^3
• Polarizability: 20.845633 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.037

Product Information

• Purity: 95+%