5-(ethylsulfanyl)thiophene-2-carboxylic acid

• ChemBase ID: 283615
• Molecular Formular: C7H8O2S2
• Molecular Mass: 188.26722
• Monoisotopic Mass: 187.9965715
• SMILES: c1(sc(cc1)SCC)C(=O)O
• Canonical SMILES: CCSc1ccc(s1)C(=O)O
• InChI: InChI=1S/C7H8O2S2/c1-2-10-6-4-3-5(11-6)7(8)9/h3-4H,2H2,1H3,(H,8,9)
• InChIKey: JELCXTWBBLAQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethylsulfanyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(ethylsulfanyl)thiophene-2-carboxylic acid
• Synonyms: 5-(ethylsulfanyl)thiophene-2-carboxylic acid; 5-(ethylthio)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 101861-40-9
• MDL Number: MFCD00738671
• PubChem SID: 180669146
• PubChem CID: 758947

CALCULATED PROPERTIES

• Acid pKa: 3.3433561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44931856
• LogD (pH = 7.4): -0.82559717
• Log P: 2.590953
• Molar Refractivity: 46.9207 cm^3
• Polarizability: 18.126059 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%