2-[(4-methylphenyl)sulfanyl]propanoic acid

• ChemBase ID: 244385
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(C(Sc1ccc(cc1)C)C)O
• Canonical SMILES: CC(C(=O)O)Sc1ccc(cc1)C
• InChI: InChI=1S/C10H12O2S/c1-7-3-5-9(6-4-7)13-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
• InChIKey: QZQJNDLCXSAWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(4-methylphenyl)sulfanyl]propanoic acid
• Synonyms: 2-[(4-methylphenyl)thio]propanoic acid

Database IDs

• CAS Number: 17431-98-0
• MDL Number: MFCD06380365
• PubChem SID: 164300295
• PubChem CID: 4961775

CALCULATED PROPERTIES

• Acid pKa: 4.302739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.628318
• LogD (pH = 7.4): -0.1106997
• Log P: 2.850298
• Molar Refractivity: 54.5842 cm^3
• Polarizability: 21.170492 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.912

Product Information

• Purity: 95%