3-(phenylsulfanyl)propanoyl chloride

• ChemBase ID: 117553
• Molecular Formular: C9H9ClOS
• Molecular Mass: 200.68516
• Monoisotopic Mass: 200.00626359
• SMILES: C(=O)(CCSc1ccccc1)Cl
• Canonical SMILES: ClC(=O)CCSc1ccccc1
• InChI: InChI=1S/C9H9ClOS/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: FYKDFHHXZAIXDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylsulfanyl)propanoyl chloride
• IUPAC Traditional name: 3-(phenylsulfanyl)propanoyl chloride
• Synonyms: 3-(phenylthio)propanoyl chloride

Database IDs

• MDL Number: MFCD11939247
• PubChem SID: 162102295
• PubChem CID: 12718369

CALCULATED PROPERTIES

• Acid pKa: 18.97291
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7460108
• LogD (pH = 7.4): 2.7460108
• Log P: 2.7460108
• Molar Refractivity: 53.5086 cm^3
• Polarizability: 20.825354 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.991

Product Information

• Purity: 95+%