2-[(4-methylphenyl)sulfanyl]pyridine-3-carbonyl chloride

• ChemBase ID: 79251
• Molecular Formular: C13H10ClNOS
• Molecular Mass: 263.7426
• Monoisotopic Mass: 263.01716263
• SMILES: S(c1c(cccn1)C(=O)Cl)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1ncccc1C(=O)Cl
• InChI: InChI=1S/C13H10ClNOS/c1-9-4-6-10(7-5-9)17-13-11(12(14)16)3-2-8-15-13/h2-8H,1H3
• InChIKey: PSCMJHVAZWDLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)sulfanyl]pyridine-3-carbonyl chloride
• IUPAC Traditional name: 2-[(4-methylphenyl)sulfanyl]pyridine-3-carbonyl chloride
• Synonyms: 2-[(4-Methylphenyl)thio]pyridine-3-carbonyl chloride

Database IDs

• CAS Number: 175135-78-1
• MDL Number: MFCD00067835
• PubChem SID: 162044014
• PubChem CID: 2774896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.243076
• LogD (pH = 7.4): 4.243114
• Log P: 4.2431145
• Molar Refractivity: 73.0546 cm^3
• Polarizability: 27.582602 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon