methyl 2-[(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl]acetate

• ChemBase ID: 76775
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: n1c(c(cc(c1CC)C)C#N)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1nc(CC)c(cc1C#N)C
• InChI: InChI=1S/C12H14N2O2S/c1-4-10-8(2)5-9(6-13)12(14-10)17-7-11(15)16-3/h5H,4,7H2,1-3H3
• InChIKey: YTWKMEHIVUOAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl]acetate
• Synonyms: 6-Ethyl-2-[(2-methoxy-2-oxoethyl)thio]-5-methylnicotinonitrile; Methyl [(3-cyano-6-ethyl-5-methylpyridin-2-yl)thio]acetate

Database IDs

• MDL Number: MFCD03990523
• PubChem SID: 162041678
• PubChem CID: 1415457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4922059
• LogD (pH = 7.4): 2.492215
• Log P: 2.4922152
• Molar Refractivity: 67.956 cm^3
• Polarizability: 26.00134 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant