4-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde

• ChemBase ID: 307426
• Molecular Formular: C8H6O2S
• Molecular Mass: 166.19704
• Monoisotopic Mass: 166.00885043
• SMILES: s1c(cc(C#CCO)c1)C=O
• Canonical SMILES: OCC#Cc1csc(c1)C=O
• InChI: InChI=1S/C8H6O2S/c9-3-1-2-7-4-8(5-10)11-6-7/h4-6,9H,3H2
• InChIKey: OHLMKJIMVBAUNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 4-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde
• Synonyms: 4-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde

Database IDs

• CAS Number: 887405-37-0
• MDL Number: MFCD08059972

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3051238
• LogD (pH = 7.4): 1.3051237
• Log P: 1.3051238
• Molar Refractivity: 41.9797 cm^3
• Polarizability: 15.967463 Å^3
• Polar Surface Area: 37.3 Å^2