2,2-bis(thiophen-2-yl)acetic acid

• ChemBase ID: 17144
• Molecular Formular: C10H8O2S2
• Molecular Mass: 224.29932
• Monoisotopic Mass: 223.9965715
• SMILES: C(c1cccs1)(c1cccs1)C(=O)O
• Canonical SMILES: OC(=O)C(c1cccs1)c1cccs1
• InChI: InChI=1S/C10H8O2S2/c11-10(12)9(7-3-1-5-13-7)8-4-2-6-14-8/h1-6,9H,(H,11,12)
• InChIKey: XOFMKTIZCDSXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(thiophen-2-yl)acetic acid
• IUPAC Traditional name: bis(thiophen-2-yl)acetic acid
• Synonyms: 2,2-bis(thiophen-2-yl)acetic acid; Di-thiophen-2-yl-acetic acid

Database IDs

• MDL Number: MFCD01672354
• PubChem SID: 160980451
• PubChem CID: 20443

CALCULATED PROPERTIES

• Acid pKa: 4.2738614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.864499
• LogD (pH = 7.4): 0.13167891
• Log P: 3.113547
• Molar Refractivity: 55.8149 cm^3
• Polarizability: 21.4785 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.054

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%