4-(aminomethyl)thiophene-2-carbonitrile

• ChemBase ID: 799329
• Molecular Formular: C6H6N2S
• Molecular Mass: 138.19024
• Monoisotopic Mass: 138.0251692
• SMILES: s1c(cc(c1)CN)C#N
• Canonical SMILES: NCc1csc(c1)C#N
• InChI: InChI=1S/C6H6N2S/c7-2-5-1-6(3-8)9-4-5/h1,4H,2,7H2
• InChIKey: WELJMDZGAZGMIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)thiophene-2-carbonitrile
• IUPAC Traditional name: 4-(aminomethyl)thiophene-2-carbonitrile
• Synonyms: 4-Aminomethyl-thiophene-2-carbonitrile

Database IDs

• CAS Number: 232280-77-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.029595
• LogD (pH = 7.4): -0.6977036
• Log P: 0.8679918
• Molar Refractivity: 37.1429 cm^3
• Polarizability: 14.196176 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%