{5-[5-(thiophen-2-yl)thiophen-2-yl]thiophen-2-yl}methanol

• ChemBase ID: 305248
• Molecular Formular: C13H10OS3
• Molecular Mass: 278.4129
• Monoisotopic Mass: 277.98937794
• SMILES: s1c(ccc1)c1sc(cc1)c1sc(CO)cc1
• Canonical SMILES: OCc1ccc(s1)c1ccc(s1)c1cccs1
• InChI: InChI=1S/C13H10OS3/c14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-7,14H,8H2
• InChIKey: WAYZWWNNJZMQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[5-(thiophen-2-yl)thiophen-2-yl]thiophen-2-yl}methanol
• IUPAC Traditional name: {5-[5-(thiophen-2-yl)thiophen-2-yl]thiophen-2-yl}methanol
• Synonyms: 5-Hydroxymethyl-2,2':5',2''-terthiophene; alpha-Terthienylmethanol

Database IDs

• CAS Number: 13059-93-3

CALCULATED PROPERTIES

• Acid pKa: 14.361442
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9609363
• LogD (pH = 7.4): 3.9609363
• Log P: 3.9609363
• Molar Refractivity: 73.3842 cm^3
• Polarizability: 30.679358 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder