methyl thieno[3,2-b]thiophene-2-carboxylate

• ChemBase ID: 43263
• Molecular Formular: C8H6O2S2
• Molecular Mass: 198.26204
• Monoisotopic Mass: 197.98092143
• SMILES: c1(sc2c(c1)scc2)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1)scc2
• InChI: InChI=1S/C8H6O2S2/c1-10-8(9)7-4-6-5(12-7)2-3-11-6/h2-4H,1H3
• InChIKey: VCLNJFSCOKHCEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl thieno[3,2-b]thiophene-2-carboxylate
• IUPAC Traditional name: methyl thieno[3,2-b]thiophene-2-carboxylate
• Synonyms: Methyl thieno[3,2-b]thiophene-2-carboxylate

Database IDs

• CAS Number: 98800-10-3
• MDL Number: MFCD01934498
• PubChem SID: 162048026
• PubChem CID: 2739788

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.871735
• LogD (pH = 7.4): 2.871735
• Log P: 2.871735
• Molar Refractivity: 48.0974 cm^3
• Polarizability: 19.62857 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95 °C; 93-95°C

Safety Information

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

Product Information

• Purity: >95%