2-[(4-methylphenyl)sulfanyl]pyridine-3-carbaldehyde

• ChemBase ID: 40789
• Molecular Formular: C13H11NOS
• Molecular Mass: 229.29754
• Monoisotopic Mass: 229.05613498
• SMILES: c1(c(C=O)cccn1)Sc1ccc(cc1)C
• Canonical SMILES: O=Cc1cccnc1Sc1ccc(cc1)C
• InChI: InChI=1S/C13H11NOS/c1-10-4-6-12(7-5-10)16-13-11(9-15)3-2-8-14-13/h2-9H,1H3
• InChIKey: GBXIOMWDPVMNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)sulfanyl]pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-[(4-methylphenyl)sulfanyl]pyridine-3-carbaldehyde
• Synonyms: 2-[(4-Methylphenyl)sulfanyl]nicotinaldehyde

Database IDs

• MDL Number: MFCD00794313
• PubChem SID: 162045552
• PubChem CID: 2763648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7646132
• LogD (pH = 7.4): 3.764703
• Log P: 3.7647042
• Molar Refractivity: 68.5239 cm^3
• Polarizability: 25.739195 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84 °C; 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%