1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 91837
• Molecular Formular: C11H12O2S
• Molecular Mass: 208.27678
• Monoisotopic Mass: 208.05580062
• SMILES: s1c(ccc1C#CC(C)(C)O)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C11H12O2S/c1-8(12)10-5-4-9(14-10)6-7-11(2,3)13/h4-5,13H,1-3H3
• InChIKey: PXXNKLZPFBADFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]ethanone
• Synonyms: 4-(5-Acetylthien-2-yl)-2-methylbut-3-yn-2-ol 98%; 1-[5-(3-hydroxy-3-methylbut-1-ynyl)-2-thienyl]ethan-1-one

Database IDs

• CAS Number: 175203-51-7
• MDL Number: MFCD00173926
• PubChem SID: 162078535
• PubChem CID: 662091

CALCULATED PROPERTIES

• Acid pKa: 13.626749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9798601
• LogD (pH = 7.4): 1.9798598
• Log P: 1.9798601
• Molar Refractivity: 54.6396 cm^3
• Polarizability: 21.472172 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-82°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%