5-(5-methylthiophen-2-yl)thiophene-2-carboxylic acid

• ChemBase ID: 266080
• Molecular Formular: C10H8O2S2
• Molecular Mass: 224.29932
• Monoisotopic Mass: 223.9965715
• SMILES: s1c(c2sc(cc2)C)ccc1C(=O)O
• Canonical SMILES: Cc1ccc(s1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C10H8O2S2/c1-6-2-3-7(13-6)8-4-5-9(14-8)10(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: IXBLSEXHGFIZOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07375985
• PubChem SID: 164321990
• PubChem CID: 22350364

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.4594434
• LogD (pH = 7.4): 0.19181873
• Log P: 3.6106503
• Molar Refractivity: 57.0706 cm^3
• Polarizability: 22.719358 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.3333015
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.114

Product Information

• Purity: 95%