2-[(2,5-dimethylphenyl)sulfanyl]acetic acid

• ChemBase ID: 228260
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: c1(SCC(=O)O)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1SCC(=O)O)C
• InChI: InChI=1S/C10H12O2S/c1-7-3-4-8(2)9(5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: PTOYIPIESDHKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dimethylphenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2,5-dimethylphenyl)sulfanyl]acetic acid
• Synonyms: (2,5-Dimethyl-phenylsulfanyl)-acetic acid

Database IDs

• CAS Number: 15310-87-9
• MDL Number: MFCD00727950
• PubChem SID: 164284170
• PubChem CID: 84869

CALCULATED PROPERTIES

• Acid pKa: 4.397645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6611987
• LogD (pH = 7.4): -0.09486161
• Log P: 2.7949553
• Molar Refractivity: 55.1315 cm^3
• Polarizability: 21.094305 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.882

Product Information

• Purity: 95%