2-(Methylsulfanyl)-1-(4-Pyridinyl)Ethanone
[CAS# 208264-95-3]

Identification

• Name: 2-(Methylsulfanyl)-1-(4-Pyridinyl)Ethanone
• Synonyms: 2-(Methylthio)-1-(4-pyridinyl)ethanone; 2-Methylsulfanyl-1-pyridin-4-yl-ethanone; AIDS097787
• Molecular Formula: C₈H₉NOS
• Molecular Weight: 167.23
• CAS Registry Number: 208264-95-3
• SMILES: CSCC(=O)C1=CC=NC=C1
• InChI: 1S/C8H9NOS/c1-11-6-8(10)7-2-4-9-5-3-7/h2-5H,6H2,1H3
• InChIKey: GNBPAYQJFADJDZ-UHFFFAOYSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 297.5±20.0°C at 760 mmHg (Cal.)
• Flash point: 133.8±21.8°C (Cal.)
• Refractive index: 1.563 (Cal.)

References

• (1): Philip Prathipati, Ngai Ling Ma* and Thomas H. Keller. Global Bayesian Models for the Prioritization of Antitubercular Agents, J. Chem. Inf. Model., 2008, 48 (12), pp 2362–2370