2-[4-(propan-2-ylsulfanyl)phenyl]acetyl chloride

• ChemBase ID: 117554
• Molecular Formular: C11H13ClOS
• Molecular Mass: 228.73832
• Monoisotopic Mass: 228.03756372
• SMILES: C(=O)(Cc1ccc(SC(C)C)cc1)Cl
• Canonical SMILES: CC(Sc1ccc(cc1)CC(=O)Cl)C
• InChI: InChI=1S/C11H13ClOS/c1-8(2)14-10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3
• InChIKey: QSQIWOLIZGYWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-ylsulfanyl)phenyl]acetyl chloride
• IUPAC Traditional name: 2-[4-(isopropylsulfanyl)phenyl]acetyl chloride
• Synonyms: [4-(isopropylthio)phenyl]acetyl chloride

Database IDs

• MDL Number: MFCD11986934
• PubChem SID: 162089839
• PubChem CID: 44116820

CALCULATED PROPERTIES

• Acid pKa: 15.161442
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.338368
• LogD (pH = 7.4): 3.338368
• Log P: 3.338368
• Molar Refractivity: 63.2488 cm^3
• Polarizability: 24.501032 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.31

Product Information

• Purity: 95+%