(2E)-3-ethoxy-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

• ChemBase ID: 250284
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: c1(nc(cs1)C)/C(=C/OCC)/C#N
• Canonical SMILES: CCO/C=C(/c1scc(n1)C)\C#N
• InChI: InChI=1S/C9H10N2OS/c1-3-12-5-8(4-10)9-11-7(2)6-13-9/h5-6H,3H2,1-2H3/b8-5+
• InChIKey: XJOBICKWCHNBSN-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-ethoxy-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-ethoxy-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• Synonyms: (2E)-3-ethoxy-2-(4-methyl-1,3-thiazol-2-yl)acrylonitrile

Database IDs

• MDL Number: MFCD07366376
• PubChem SID: 164306194
• PubChem CID: 7130875

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4725738
• LogD (pH = 7.4): 1.4725813
• Log P: 1.4725814
• Molar Refractivity: 51.4774 cm^3
• Polarizability: 19.465286 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 0.7

Product Information

• Purity: 95%