2-(phenylsulfanyl)pyridine-3-carbonyl chloride

• ChemBase ID: 79250
• Molecular Formular: C12H8ClNOS
• Molecular Mass: 249.71602
• Monoisotopic Mass: 249.00151256
• SMILES: S(c1c(cccn1)C(=O)Cl)c1ccccc1
• Canonical SMILES: ClC(=O)c1cccnc1Sc1ccccc1
• InChI: InChI=1S/C12H8ClNOS/c13-11(15)10-7-4-8-14-12(10)16-9-5-2-1-3-6-9/h1-8H
• InChIKey: GDETZLUVMQQRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)pyridine-3-carbonyl chloride
• IUPAC Traditional name: 2-(phenylsulfanyl)pyridine-3-carbonyl chloride
• Synonyms: 2-(phenylthio)pyridine-3-carbonyl chloride

Database IDs

• CAS Number: 165249-92-3
• MDL Number: MFCD00067834
• PubChem SID: 162044013
• PubChem CID: 2774895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.729655
• LogD (pH = 7.4): 3.7296925
• Log P: 3.729693
• Molar Refractivity: 68.0134 cm^3
• Polarizability: 25.820425 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true