2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid

• ChemBase ID: 258792
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: C(=O)(CSc1ccc(cc1)C(C)C)O
• Canonical SMILES: CC(c1ccc(cc1)SCC(=O)O)C
• InChI: InChI=1S/C11H14O2S/c1-8(2)9-3-5-10(6-4-9)14-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: ZNIRMVHGXAGJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
• IUPAC Traditional name: [(4-isopropylphenyl)sulfanyl]acetic acid
• Synonyms: 2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD09710888
• PubChem SID: 164314702
• PubChem CID: 16725058

CALCULATED PROPERTIES

• Acid pKa: 4.4071345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8881176
• LogD (pH = 7.4): 0.13062933
• Log P: 3.0131216
• Molar Refractivity: 59.2399 cm^3
• Polarizability: 23.009205 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 3.311

Product Information

• Purity: 95%