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

• ChemBase ID: 236378
• Molecular Formular: C7H7ClN2O2S
• Molecular Mass: 218.66068
• Monoisotopic Mass: 217.99167615
• SMILES: n1c(SCC(=O)OC)cncc1Cl
• Canonical SMILES: COC(=O)CSc1cncc(n1)Cl
• InChI: InChI=1S/C7H7ClN2O2S/c1-12-7(11)4-13-6-3-9-2-5(8)10-6/h2-3H,4H2,1H3
• InChIKey: MLBRNPHNWYQEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12092398
• PubChem SID: 164292288
• PubChem CID: 43618063

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.89734095
• Log P: 0.89734095
• Molar Refractivity: 51.684 cm^3
• Polarizability: 19.953896 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8973407

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 1.201

Product Information

• Purity: 95%