2-(methylamino)thiophene-3-carbonitrile

• ChemBase ID: 269688
• Molecular Formular: C6H6N2S
• Molecular Mass: 138.19024
• Monoisotopic Mass: 138.0251692
• SMILES: c1(c(scc1)NC)C#N
• Canonical SMILES: CNc1sccc1C#N
• InChI: InChI=1S/C6H6N2S/c1-8-6-5(4-7)2-3-9-6/h2-3,8H,1H3
• InChIKey: RHVICQMLIPCSMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)thiophene-3-carbonitrile
• IUPAC Traditional name: 2-(methylamino)thiophene-3-carbonitrile
• Synonyms: 2-(methylamino)thiophene-3-carbonitrile

Database IDs

• MDL Number: MFCD05974902
• PubChem SID: 164325598
• PubChem CID: 2766267

CALCULATED PROPERTIES

• Acid pKa: 19.532442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.248558
• LogD (pH = 7.4): 1.248558
• Log P: 1.248558
• Molar Refractivity: 38.2391 cm^3
• Polarizability: 13.809402 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%