2-amino-4-ethyl-5-methylthiophene-3-carbonitrile

• ChemBase ID: 26287
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: c1(c(sc(c1CC)C)N)C#N
• Canonical SMILES: CCc1c(C)sc(c1C#N)N
• InChI: InChI=1S/C8H10N2S/c1-3-6-5(2)11-8(10)7(6)4-9/h3,10H2,1-2H3
• InChIKey: QJJHYLODDMKXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-5-methylthiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-ethyl-5-methylthiophene-3-carbonitrile
• Synonyms: 2-Amino-4-ethyl-5-methylthiophene-3-carbonitrile

Database IDs

• CAS Number: 4651-92-7
• MDL Number: MFCD01114970
• PubChem SID: 160989594
• PubChem CID: 4611800

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.550705
• LogD (pH = 7.4): 2.550705
• Log P: 2.550705
• Molar Refractivity: 47.4442 cm^3
• Polarizability: 17.31877 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.36

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%