1-chloro-4-[5-(penta-1,3-diyn-1-yl)thiophen-2-yl]but-3-yn-2-ol

• ChemBase ID: 304344
• Molecular Formular: C13H9ClOS
• Molecular Mass: 248.72796
• Monoisotopic Mass: 248.00626359
• SMILES: c1cc(sc1C#CC(CCl)O)C#CC#CC
• Canonical SMILES: CC#CC#Cc1ccc(s1)C#CC(CCl)O
• InChI: InChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3
• InChIKey: YSYBCKHAFOAQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[5-(penta-1,3-diyn-1-yl)thiophen-2-yl]but-3-yn-2-ol
• IUPAC Traditional name: 1-chloro-4-[5-(penta-1,3-diyn-1-yl)thiophen-2-yl]but-3-yn-2-ol
• Synonyms: 2-(4-Chloro-3-hydroxy-1-butynyl) -5-(1,3-pentadiynyl)thiophene

Database IDs

• CAS Number: 26905-70-4

CALCULATED PROPERTIES

• Acid pKa: 12.5504055
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.910427
• LogD (pH = 7.4): 3.910424
• Log P: 3.910427
• Molar Refractivity: 63.4298 cm^3
• Polarizability: 24.71637 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder