2,5-dihydrothiophene-3-carbaldehyde

• ChemBase ID: 243187
• Molecular Formular: C5H6OS
• Molecular Mass: 114.16554
• Monoisotopic Mass: 114.01393581
• SMILES: C1(=CCSC1)C=O
• Canonical SMILES: C1SCC=C1C=O
• InChI: InChI=1S/C5H6OS/c6-3-5-1-2-7-4-5/h1,3H,2,4H2
• InChIKey: PZWOFHNNNQBUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydrothiophene-3-carbaldehyde
• IUPAC Traditional name: 2,5-dihydrothiophene-3-carbaldehyde
• Synonyms: 2,5-dihydrothiophene-3-carbaldehyde

Database IDs

• CAS Number: 113772-16-0
• MDL Number: MFCD06375933
• PubChem SID: 164299097
• PubChem CID: 2463121

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.64815193
• LogD (pH = 7.4): 0.64815193
• Log P: 0.64815193
• Molar Refractivity: 32.4135 cm^3
• Polarizability: 12.106281 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18 - 20°C
• Hydrophobicity(logP): 0.185

Product Information

• Purity: 95%