2-(phenylsulfanyl)pyridine-3-carbaldehyde

• ChemBase ID: 41045
• Molecular Formular: C12H9NOS
• Molecular Mass: 215.27096
• Monoisotopic Mass: 215.04048491
• SMILES: c1(c(C=O)cccn1)Sc1ccccc1
• Canonical SMILES: O=Cc1cccnc1Sc1ccccc1
• InChI: InChI=1S/C12H9NOS/c14-9-10-5-4-8-13-12(10)15-11-6-2-1-3-7-11/h1-9H
• InChIKey: XMMNSXDXGHXKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(phenylsulfanyl)pyridine-3-carbaldehyde
• Synonyms: 2-(Phenylsulfanyl)nicotinaldehyde

Database IDs

• CAS Number: 338982-31-3
• MDL Number: MFCD00794344
• PubChem SID: 162045808
• PubChem CID: 2763775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2511928
• LogD (pH = 7.4): 3.2512815
• Log P: 3.2512827
• Molar Refractivity: 63.4827 cm^3
• Polarizability: 23.974195 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 84 °C; 81.5-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%