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

• ChemBase ID: 806204
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: O.O=CC(=O)c1ccc(cc1)SC
• Canonical SMILES: CSc1ccc(cc1)C(=O)C=O.O
• InChI: InChI=1S/C9H8O2S.H2O/c1-12-8-4-2-7(3-5-8)9(11)6-10;/h2-6H,1H3;1H2
• InChIKey: WKXASWCTJZBFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53066-73-2

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

Product Information

• Purity: 98%