1-chloro-6-[5-(prop-1-yn-1-yl)thiophen-2-yl]hexa-3,5-diyn-2-ol

• ChemBase ID: 304343
• Molecular Formular: C13H9ClOS
• Molecular Mass: 248.72796
• Monoisotopic Mass: 248.00626359
• SMILES: c1cc(sc1C#CC#CC(CCl)O)C#CC
• Canonical SMILES: CC#Cc1ccc(s1)C#CC#CC(CCl)O
• InChI: InChI=1S/C13H9ClOS/c1-2-5-12-8-9-13(16-12)7-4-3-6-11(15)10-14/h8-9,11,15H,10H2,1H3
• InChIKey: OPRUYGQNFDVQFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-6-[5-(prop-1-yn-1-yl)thiophen-2-yl]hexa-3,5-diyn-2-ol
• IUPAC Traditional name: 1-chloro-6-[5-(prop-1-yn-1-yl)thiophen-2-yl]hexa-3,5-diyn-2-ol
• Synonyms: 1-Chloro-6-(5-(prop-1-ynyl)thiophen -2-yl)hexa-3,5-diyn-2-ol

Database IDs

• CAS Number: 78876-52-5

CALCULATED PROPERTIES

• Acid pKa: 12.518636
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.910427
• LogD (pH = 7.4): 3.9104238
• Log P: 3.910427
• Molar Refractivity: 63.4298 cm^3
• Polarizability: 24.716364 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder