ethyl 2-[(6-chloropyrazin-2-yl)sulfanyl]acetate

• ChemBase ID: 236288
• Molecular Formular: C8H9ClN2O2S
• Molecular Mass: 232.68726
• Monoisotopic Mass: 232.00732622
• SMILES: n1c(SCC(=O)OCC)cncc1Cl
• Canonical SMILES: CCOC(=O)CSc1cncc(n1)Cl
• InChI: InChI=1S/C8H9ClN2O2S/c1-2-13-8(12)5-14-7-4-10-3-6(9)11-7/h3-4H,2,5H2,1H3
• InChIKey: PRVDRIWPSVIQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(6-chloropyrazin-2-yl)sulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(6-chloropyrazin-2-yl)sulfanyl]acetate
• Synonyms: ethyl 2-[(6-chloropyrazin-2-yl)sulfanyl]acetate

Database IDs

• MDL Number: MFCD12092521
• PubChem SID: 164292198
• PubChem CID: 43618397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2541487
• LogD (pH = 7.4): 1.254149
• Log P: 1.254149
• Molar Refractivity: 56.4326 cm^3
• Polarizability: 21.775463 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.73

Product Information

• Purity: 95%