3-(ethylsulfanyl)propanal

• ChemBase ID: 248636
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: O=CCCSCC
• Canonical SMILES: CCSCCC=O
• InChI: InChI=1S/C5H10OS/c1-2-7-5-3-4-6/h4H,2-3,5H2,1H3
• InChIKey: IJFYCEHUNPYKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfanyl)propanal
• IUPAC Traditional name: 3-(ethylsulfanyl)propanal
• Synonyms: 3-(ethylsulfanyl)propanal

Database IDs

• MDL Number: MFCD12025143
• PubChem SID: 164304546
• PubChem CID: 229467

CALCULATED PROPERTIES

• Acid pKa: 14.218792
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9292113
• LogD (pH = 7.4): 0.92921126
• Log P: 0.9292113
• Molar Refractivity: 33.5973 cm^3
• Polarizability: 13.072081 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.944

Product Information

• Purity: 95%