2-[(2,4-dimethylphenyl)sulfanyl]acetic acid

• ChemBase ID: 233106
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: S(c1c(cc(cc1)C)C)CC(=O)O
• Canonical SMILES: OC(=O)CSc1ccc(cc1C)C
• InChI: InChI=1S/C10H12O2S/c1-7-3-4-9(8(2)5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: AFFPQRUZZYEZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dimethylphenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2,4-dimethylphenyl)sulfanyl]acetic acid
• Synonyms: [(2,4-dimethylphenyl)thio]acetic acid

Database IDs

• CAS Number: 75243-12-8
• MDL Number: MFCD00838886
• PubChem SID: 164289016
• PubChem CID: 347970

CALCULATED PROPERTIES

• Acid pKa: 4.3996134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6630155
• LogD (pH = 7.4): -0.09334515
• Log P: 2.7949553
• Molar Refractivity: 55.1315 cm^3
• Polarizability: 21.093681 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.882

Product Information

• Purity: 95%