2-(pyridin-2-ylsulfanyl)acetyl chloride hydrochloride

• ChemBase ID: 55726
• Molecular Formular: C7H7Cl2NOS
• Molecular Mass: 224.10758
• Monoisotopic Mass: 222.96254021
• SMILES: c1(ncccc1)SCC(=O)Cl.Cl
• Canonical SMILES: ClC(=O)CSc1ccccn1.Cl
• InChI: InChI=1S/C7H6ClNOS.ClH/c8-6(10)5-11-7-3-1-2-4-9-7;/h1-4H,5H2;1H
• InChIKey: LHVVNYBCXCRNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylsulfanyl)acetyl chloride hydrochloride
• IUPAC Traditional name: 2-(pyridin-2-ylsulfanyl)acetyl chloride hydrochloride
• Synonyms: (Pyridin-2-ylthio)acetyl chloride hydrochloride

Database IDs

• MDL Number: MFCD19103309
• PubChem SID: 162060489
• PubChem CID: 56773724

CALCULATED PROPERTIES

• Acid pKa: 17.800447
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6753695
• LogD (pH = 7.4): 1.6781911
• Log P: 1.6782271
• Molar Refractivity: 47.0642 cm^3
• Polarizability: 18.136543 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false