2-(propylsulfanyl)pyridine-3-carbonyl chloride

• ChemBase ID: 78985
• Molecular Formular: C9H10ClNOS
• Molecular Mass: 215.6998
• Monoisotopic Mass: 215.01716263
• SMILES: n1c(c(ccc1)C(=O)Cl)SCCC
• Canonical SMILES: CCCSc1ncccc1C(=O)Cl
• InChI: InChI=1S/C9H10ClNOS/c1-2-6-13-9-7(8(10)12)4-3-5-11-9/h3-5H,2,6H2,1H3
• InChIKey: FTEUTJYYROCUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylsulfanyl)pyridine-3-carbonyl chloride
• IUPAC Traditional name: 2-(propylsulfanyl)pyridine-3-carbonyl chloride
• Synonyms: 2-(propylthio)pyridine-3-carbonyl chloride

Database IDs

• CAS Number: 175135-24-7
• MDL Number: MFCD00052656
• PubChem SID: 162043748
• PubChem CID: 2774530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.944537
• LogD (pH = 7.4): 2.9447107
• Log P: 2.9447129
• Molar Refractivity: 57.41 cm^3
• Polarizability: 21.781729 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%