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

• ChemBase ID: 306781
• Molecular Formular: C10H10O2S
• Molecular Mass: 194.2502
• Monoisotopic Mass: 194.04015056
• SMILES: C(#CC(O)(C)C)c1sc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C10H10O2S/c1-10(2,12)6-5-8-3-4-9(7-11)13-8/h3-4,7,12H,1-2H3
• InChIKey: LAUBYRRXWVCNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carbaldehyde
• Synonyms: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carbaldehyde

Database IDs

• CAS Number: 915921-21-0
• MDL Number: MFCD08059762

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1347148
• LogD (pH = 7.4): 2.1347146
• Log P: 2.1347148
• Molar Refractivity: 50.8208 cm^3
• Polarizability: 19.638176 Å^3
• Polar Surface Area: 37.3 Å^2