2-[4-(propan-2-ylsulfanyl)phenyl]acetic acid

• ChemBase ID: 115701
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: C(=O)(Cc1ccc(SC(C)C)cc1)O
• Canonical SMILES: CC(Sc1ccc(cc1)CC(=O)O)C
• InChI: InChI=1S/C11H14O2S/c1-8(2)14-10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: YTQYUIVFQJZMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-ylsulfanyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(isopropylsulfanyl)phenyl]acetic acid
• Synonyms: 2-[4-(propan-2-ylsulfanyl)phenyl]acetic acid; [4-(Isopropylsulfanyl)phenyl]acetic acid

Database IDs

• CAS Number: 3583-60-6
• MDL Number: MFCD00837332
• PubChem SID: 162100421
• PubChem CID: 198975

CALCULATED PROPERTIES

• Acid pKa: 4.442324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.712371
• LogD (pH = 7.4): -0.04998113
• Log P: 2.8050382
• Molar Refractivity: 59.3903 cm^3
• Polarizability: 23.083698 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Partition Coefficient: 3.41
• Hydrophobicity(logP): 2.811

Product Information

• Purity: 90+%; 95%