5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carboxylic acid

• ChemBase ID: 34126
• Molecular Formular: C10H10O3S
• Molecular Mass: 210.2496
• Monoisotopic Mass: 210.03506518
• SMILES: s1c(ccc1C(=O)O)C#CC(O)(C)C
• Canonical SMILES: OC(=O)c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C10H10O3S/c1-10(2,13)6-5-7-3-4-8(14-7)9(11)12/h3-4,13H,1-2H3,(H,11,12)
• InChIKey: KQYYVOWGEQQGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(3-Hydroxy-3-methylbut-1-ynyl)thiophene-2-carboxylic acid; 5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 886505-51-7
• MDL Number: MFCD06740204
• PubChem SID: 160997433
• PubChem CID: 7176512

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.04749852
• LogD (pH = 7.4): -1.3332639
• Log P: 2.0797954
• Molar Refractivity: 51.493 cm^3
• Polarizability: 20.12812 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3584046
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false