{3,4-dimethylthieno[2,3-b]thiophen-2-yl}methanol

• ChemBase ID: 82575
• Molecular Formular: C9H10OS2
• Molecular Mass: 198.3051
• Monoisotopic Mass: 198.01730694
• SMILES: s1c2c(c(c1CO)C)c(cs2)C
• Canonical SMILES: OCc1sc2c(c1C)c(cs2)C
• InChI: InChI=1S/C9H10OS2/c1-5-4-11-9-8(5)6(2)7(3-10)12-9/h4,10H,3H2,1-2H3
• InChIKey: VLNHLFCDQQFNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3,4-dimethylthieno[2,3-b]thiophen-2-yl}methanol
• IUPAC Traditional name: {3,4-dimethylthieno[2,3-b]thiophen-2-yl}methanol
• Synonyms: (3,4-dimethylthieno[2,3-b]thiophen-2-yl)methanol

Database IDs

• CAS Number: 175202-60-5
• MDL Number: MFCD00085032
• PubChem SID: 162069694
• PubChem CID: 2778775

CALCULATED PROPERTIES

• Acid pKa: 14.370891
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3769486
• LogD (pH = 7.4): 3.3769484
• Log P: 3.3769486
• Molar Refractivity: 52.1108 cm^3
• Polarizability: 20.472374 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true