4-(3-methylthiophen-2-yl)butanoic acid

• ChemBase ID: 241942
• Molecular Formular: C9H12O2S
• Molecular Mass: 184.25538
• Monoisotopic Mass: 184.05580062
• SMILES: c1(c(ccs1)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1sccc1C
• InChI: InChI=1S/C9H12O2S/c1-7-5-6-12-8(7)3-2-4-9(10)11/h5-6H,2-4H2,1H3,(H,10,11)
• InChIKey: NNFWSJKZFCQYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylthiophen-2-yl)butanoic acid
• IUPAC Traditional name: 4-(3-methylthiophen-2-yl)butanoic acid
• Synonyms: 4-(3-methylthiophen-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD16057857
• PubChem SID: 164297852
• PubChem CID: 23434076

CALCULATED PROPERTIES

• Acid pKa: 5.1887856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4427595
• LogD (pH = 7.4): 0.73294216
• Log P: 2.9264343
• Molar Refractivity: 48.6527 cm^3
• Polarizability: 18.64133 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%