thieno[3,2-b]thiophene-2-carboxylic acid

• ChemBase ID: 15042
• Molecular Formular: C7H4O2S2
• Molecular Mass: 184.23546
• Monoisotopic Mass: 183.96527137
• SMILES: c12c(cc(s1)C(=O)O)scc2
• Canonical SMILES: OC(=O)c1sc2c(c1)scc2
• InChI: InChI=1S/C7H4O2S2/c8-7(9)6-3-5-4(11-6)1-2-10-5/h1-3H,(H,8,9)
• InChIKey: GVZXSZWCZGKLRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[3,2-b]thiophene-2-carboxylic acid
• IUPAC Traditional name: thieno[3,2-b]thiophene-2-carboxylic acid
• Synonyms: Thieno[3,2-b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 1723-27-9
• MDL Number: MFCD00115174
• PubChem SID: 160978349
• PubChem CID: 660319

CALCULATED PROPERTIES

• Acid pKa: 3.3084738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35103047
• LogD (pH = 7.4): -0.8984513
• Log P: 2.525841
• Molar Refractivity: 43.3283 cm^3
• Polarizability: 17.55385 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-227°C; 226 - 227°C
• Hydrophobicity(logP): 2.899

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%