2,2-bis(ethylsulfanyl)acetaldehyde

• ChemBase ID: 162300
• Molecular Formular: C6H12OS2
• Molecular Mass: 164.28888
• Monoisotopic Mass: 164.032957
• SMILES: C(SCC)(SCC)C=O
• Canonical SMILES: CCSC(C=O)SCC
• InChI: InChI=1S/C6H12OS2/c1-3-8-6(5-7)9-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: OAIHIZJTNUIXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(ethylsulfanyl)acetaldehyde
• IUPAC Traditional name: 2,2-bis(ethylsulfanyl)acetaldehyde
• Synonyms: Glyoxal Monoethylmercaptal; 2,2-Bis(ethylthio)ethanal; 2,2-Bis(ethylthio)acetaldehyde

Database IDs

• CAS Number: 42919-45-9
• PubChem SID: 162256435
• PubChem CID: 12266892

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8797556
• LogD (pH = 7.4): 1.8797537
• Log P: 1.8797556
• Molar Refractivity: 45.7705 cm^3
• Polarizability: 17.989258 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.760266

PROPERTIES

Physical Property

• Solubility: Chloroform; Hexane
• Apperance: Yellow Liquid
• Boiling Point: 106-108°C/8mm