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

• ChemBase ID: 80638
• Molecular Formular: C9H6O2S2
• Molecular Mass: 210.27274
• Monoisotopic Mass: 209.98092143
• SMILES: s1c(ccc1C(=O)O)c1cccs1
• Canonical SMILES: OC(=O)c1ccc(s1)c1cccs1
• InChI: InChI=1S/C9H6O2S2/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h1-5H,(H,10,11)
• InChIKey: PTNWHEHDBNNKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(thiophen-2-yl)thiophene-2-carboxylic acid
• Synonyms: 2,2'-Bithiophene-5-carboxylic acid

Database IDs

• CAS Number: 2060-55-1
• MDL Number: MFCD00159571
• PubChem SID: 162067758
• PubChem CID: 150965

CALCULATED PROPERTIES

• Acid pKa: 3.3324783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8127992
• LogD (pH = 7.4): -0.4542271
• Log P: 2.9647896
• Molar Refractivity: 52.0143 cm^3
• Polarizability: 20.964327 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%