2-methyl-2-(phenylsulfanyl)propanal

• ChemBase ID: 40242
• Molecular Formular: C10H12OS
• Molecular Mass: 180.26668
• Monoisotopic Mass: 180.060886
• SMILES: S(C(C=O)(C)C)c1ccccc1
• Canonical SMILES: O=CC(Sc1ccccc1)(C)C
• InChI: InChI=1S/C10H12OS/c1-10(2,8-11)12-9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: SZJAXFYFRGJCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(phenylsulfanyl)propanal
• IUPAC Traditional name: 2-methyl-2-(phenylsulfanyl)propanal
• Synonyms: 2-Methyl-2-(phenylsulfanyl)propanal

Database IDs

• CAS Number: 63996-66-7
• MDL Number: MFCD00243420
• PubChem SID: 162045005
• PubChem CID: 2769047

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6110263
• LogD (pH = 7.4): 2.6110263
• Log P: 2.6110263
• Molar Refractivity: 53.3309 cm^3
• Polarizability: 20.821558 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112 - 116 °C @ 4mm Hg; 112-116°C/4mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%