2-(thietan-3-ylidene)acetaldehyde

• ChemBase ID: 799030
• Molecular Formular: C5H6OS
• Molecular Mass: 114.16554
• Monoisotopic Mass: 114.01393581
• SMILES: C(=C1CSC1)C=O
• Canonical SMILES: O=CC=C1CSC1
• InChI: InChI=1S/C5H6OS/c6-2-1-5-3-7-4-5/h1-2H,3-4H2
• InChIKey: FAJHJIPYYSJUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thietan-3-ylidene)acetaldehyde
• IUPAC Traditional name: 2-(thietan-3-ylidene)acetaldehyde
• Synonyms: 2-(thietan-3-ylidene)acetaldehyde

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.4959627
• LogD (pH = 7.4): 0.4959627
• Log P: 0.4959627
• Molar Refractivity: 32.3384 cm^3
• Polarizability: 12.106248 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%