1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethane-1,2-diol

• ChemBase ID: 304305
• Molecular Formular: C13H12O2S2
• Molecular Mass: 264.36318
• Monoisotopic Mass: 264.02787162
• SMILES: c1(sc(cc1)c1ccc(s1)C(CO)O)C#CC
• Canonical SMILES: CC#Cc1ccc(s1)c1ccc(s1)C(CO)O
• InChI: InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3
• InChIKey: RVVLUQPXASICPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethane-1,2-diol
• IUPAC Traditional name: 1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethane-1,2-diol
• Synonyms: Arctinol B

Database IDs

• CAS Number: 102054-39-7

CALCULATED PROPERTIES

• Acid pKa: 13.161438
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0292268
• LogD (pH = 7.4): 3.029226
• Log P: 3.0292268
• Molar Refractivity: 67.9937 cm^3
• Polarizability: 27.940825 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder