5-nitro-2-(prop-2-yn-1-ylsulfanyl)pyridine

• ChemBase ID: 42788
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: c1(cnc(cc1)SCC#C)[N+](=O)[O-]
• Canonical SMILES: C#CCSc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2S/c1-2-5-13-8-4-3-7(6-9-8)10(11)12/h1,3-4,6H,5H2
• InChIKey: NKFUQQMUNDFNHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(prop-2-yn-1-ylsulfanyl)pyridine
• IUPAC Traditional name: 5-nitro-2-(prop-2-yn-1-ylsulfanyl)pyridine
• Synonyms: 5-Nitro-2-(2-propynylsulfanyl)pyridine

Database IDs

• MDL Number: MFCD09152764
• PubChem SID: 162047551
• PubChem CID: 20558637

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.042537
• LogD (pH = 7.4): 2.0425372
• Log P: 2.0425372
• Molar Refractivity: 51.9276 cm^3
• Polarizability: 18.819773 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%