2-(5-methylthiophen-2-yl)propanoic acid

• ChemBase ID: 286147
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: c1(sc(cc1)C)C(C(=O)O)C
• Canonical SMILES: CC(c1ccc(s1)C)C(=O)O
• InChI: InChI=1S/C8H10O2S/c1-5-3-4-7(11-5)6(2)8(9)10/h3-4,6H,1-2H3,(H,9,10)
• InChIKey: PYNXIAVBRFOPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylthiophen-2-yl)propanoic acid
• IUPAC Traditional name: 2-(5-methylthiophen-2-yl)propanoic acid
• Synonyms: 2-(5-methylthiophen-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD14630337
• PubChem SID: 180671678
• PubChem CID: 17777729

CALCULATED PROPERTIES

• Acid pKa: 4.913881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0269527
• LogD (pH = 7.4): 0.26281372
• Log P: 2.7127225
• Molar Refractivity: 43.8863 cm^3
• Polarizability: 16.814453 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.868

Product Information

• Purity: 95%