2-(thian-4-yl)acetaldehyde

• ChemBase ID: 813395
• Molecular Formular: C7H12OS
• Molecular Mass: 144.23458
• Monoisotopic Mass: 144.060886
• SMILES: C(C=O)C1CCSCC1
• Canonical SMILES: O=CCC1CCSCC1
• InChI: InChI=1S/C7H12OS/c8-4-1-7-2-5-9-6-3-7/h4,7H,1-3,5-6H2
• InChIKey: CWHCPADVUMAPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thian-4-yl)acetaldehyde
• IUPAC Traditional name: 2-(thian-4-yl)acetaldehyde
• Synonyms: (TETRAHYDRO-THIOPYRAN-4-YL)-ACETALDEHYDE

Database IDs

• CAS Number: 372159-78-9

CALCULATED PROPERTIES

• Acid pKa: 17.936438
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1191194
• LogD (pH = 7.4): 1.1191194
• Log P: 1.1191194
• Molar Refractivity: 41.0217 cm^3
• Polarizability: 16.02644 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%