ethyl 2-[(chloromethyl)sulfanyl]-3-cyano-6-methylpyridine-4-carboxylate

• ChemBase ID: 84269
• Molecular Formular: C11H11ClN2O2S
• Molecular Mass: 270.73524
• Monoisotopic Mass: 270.02297628
• SMILES: n1c(c(c(cc1C)C(=O)OCC)C#N)SCCl
• Canonical SMILES: CCOC(=O)c1cc(C)nc(c1C#N)SCCl
• InChI: InChI=1S/C11H11ClN2O2S/c1-3-16-11(15)8-4-7(2)14-10(17-6-12)9(8)5-13/h4H,3,6H2,1-2H3
• InChIKey: IFOOINUMBJIICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(chloromethyl)sulfanyl]-3-cyano-6-methylpyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-[(chloromethyl)sulfanyl]-3-cyano-6-methylpyridine-4-carboxylate
• Synonyms: ethyl 2-[(chloromethyl)thio]-3-cyano-6-methylisonicotinate

Database IDs

• MDL Number: MFCD00207233
• PubChem SID: 162071385
• PubChem CID: 2781779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6358461
• LogD (pH = 7.4): 2.6358464
• Log P: 2.6358464
• Molar Refractivity: 68.5477 cm^3
• Polarizability: 26.09264 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true