2-(3-methylthiophen-2-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 241907
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: C1(C(C1)C(=O)O)c1c(ccs1)C
• Canonical SMILES: OC(=O)C1CC1c1sccc1C
• InChI: InChI=1S/C9H10O2S/c1-5-2-3-12-8(5)6-4-7(6)9(10)11/h2-3,6-7H,4H2,1H3,(H,10,11)
• InChIKey: INEMTYIXBMMJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylthiophen-2-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(3-methylthiophen-2-yl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(3-methylthiophen-2-yl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068251
• PubChem SID: 164297817
• PubChem CID: 43810277

CALCULATED PROPERTIES

• Acid pKa: 4.9184313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7214106
• LogD (pH = 7.4): -0.0421728
• Log P: 2.4035764
• Molar Refractivity: 46.6946 cm^3
• Polarizability: 17.92761 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.043

Product Information

• Purity: 95%