2-(propan-2-ylsulfanyl)acetaldehyde

• ChemBase ID: 242551
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: O=CCSC(C)C
• Canonical SMILES: O=CCSC(C)C
• InChI: InChI=1S/C5H10OS/c1-5(2)7-4-3-6/h3,5H,4H2,1-2H3
• InChIKey: ATGYXQXFCDNCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-ylsulfanyl)acetaldehyde
• IUPAC Traditional name: 2-(isopropylsulfanyl)acetaldehyde
• Synonyms: 2-(propan-2-ylsulfanyl)acetaldehyde

Database IDs

• MDL Number: MFCD16096719
• PubChem SID: 164298461
• PubChem CID: 12726336

CALCULATED PROPERTIES

• Acid pKa: 13.694758
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7974397
• LogD (pH = 7.4): 0.7974395
• Log P: 0.7974397
• Molar Refractivity: 33.4643 cm^3
• Polarizability: 13.075325 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.838

Product Information

• Purity: 95%