2-(benzylsulfanyl)propanedial

• ChemBase ID: 267613
• Molecular Formular: C10H10O2S
• Molecular Mass: 194.2502
• Monoisotopic Mass: 194.04015056
• SMILES: S(C(C=O)C=O)Cc1ccccc1
• Canonical SMILES: O=CC(C=O)SCc1ccccc1
• InChI: InChI=1S/C10H10O2S/c11-6-10(7-12)13-8-9-4-2-1-3-5-9/h1-7,10H,8H2
• InChIKey: DSMBXUISKUJZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)propanedial
• IUPAC Traditional name: 2-(benzylsulfanyl)propanedial
• Synonyms: 2-(benzylsulfanyl)propanedial

Database IDs

• MDL Number: MFCD18917238
• PubChem SID: 164323523
• PubChem CID: 54592559

CALCULATED PROPERTIES

• Acid pKa: 6.813372
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6674154
• LogD (pH = 7.4): 1.0025557
• Log P: 1.6880096
• Molar Refractivity: 53.915 cm^3
• Polarizability: 20.903883 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.3

Product Information

• Purity: 95%