2-amino-5-ethylthiophene-3-carbonitrile

• ChemBase ID: 261828
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: c1(c(sc(c1)CC)N)C#N
• Canonical SMILES: CCc1sc(c(c1)C#N)N
• InChI: InChI=1S/C7H8N2S/c1-2-6-3-5(4-8)7(9)10-6/h3H,2,9H2,1H3
• InChIKey: DEYFOBPFHOSFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-ethylthiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-ethylthiophene-3-carbonitrile
• Synonyms: 2-amino-5-ethylthiophene-3-carbonitrile

Database IDs

• CAS Number: 635302-32-8
• MDL Number: MFCD06803441
• PubChem SID: 164317738
• PubChem CID: 15680119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0372834
• LogD (pH = 7.4): 2.0372834
• Log P: 2.0372834
• Molar Refractivity: 42.326 cm^3
• Polarizability: 15.565471 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.771

Product Information

• Purity: 95%; 95+%; 98%