2-[4-(methylsulfanyl)phenyl]-2-oxoacetaldehyde

• ChemBase ID: 242054
• Molecular Formular: C9H8O2S
• Molecular Mass: 180.22362
• Monoisotopic Mass: 180.0245005
• SMILES: C(=O)(c1ccc(SC)cc1)C=O
• Canonical SMILES: CSc1ccc(cc1)C(=O)C=O
• InChI: InChI=1S/C9H8O2S/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-6H,1H3
• InChIKey: FFOLNXONBCWUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylsulfanyl)phenyl]-2-oxoacetaldehyde
• IUPAC Traditional name: 2-[4-(methylsulfanyl)phenyl]-2-oxoacetaldehyde
• Synonyms: 2-[4-(methylsulfanyl)phenyl]-2-oxoacetaldehyde

Database IDs

• MDL Number: MFCD22565974
• PubChem SID: 164297964
• PubChem CID: 17828987

CALCULATED PROPERTIES

• Acid pKa: 14.324971
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2487812
• LogD (pH = 7.4): 2.2487812
• Log P: 2.2487812
• Molar Refractivity: 50.076 cm^3
• Polarizability: 19.015816 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.162

Product Information

• Purity: 95%