3-(methylsulfanyl)benzaldehyde

• ChemBase ID: 306636
• Molecular Formular: C8H8OS
• Molecular Mass: 152.21352
• Monoisotopic Mass: 152.02958588
• SMILES: O=Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)C=O
• InChI: InChI=1S/C8H8OS/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
• InChIKey: XJNCVVVHUWTVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)benzaldehyde
• IUPAC Traditional name: 3-(methylsulfanyl)benzaldehyde
• Synonyms: 3-(methylthio)benzaldehyde

Database IDs

• CAS Number: 73771-35-4
• MDL Number: MFCD09864229

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3139653
• LogD (pH = 7.4): 2.3139653
• Log P: 2.3139653
• Molar Refractivity: 45.4009 cm^3
• Polarizability: 17.10813 Å^3
• Polar Surface Area: 17.07 Å^2