5-(aminomethyl)thiophene-3-carbonitrile

• ChemBase ID: 806695
• Molecular Formular: C6H6N2S
• Molecular Mass: 138.19024
• Monoisotopic Mass: 138.0251692
• SMILES: s1cc(cc1CN)C#N
• Canonical SMILES: NCc1scc(c1)C#N
• InChI: InChI=1S/C6H6N2S/c7-2-5-1-6(3-8)9-4-5/h1,4H,3,8H2
• InChIKey: OSDGTEZAPBYUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)thiophene-3-carbonitrile
• IUPAC Traditional name: 5-(aminomethyl)thiophene-3-carbonitrile
• Synonyms: 5-AMINOMETHYL-THIOPHENE-3-CARBONITRILE

Database IDs

• CAS Number: 203792-27-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9235469
• LogD (pH = 7.4): -0.4086945
• Log P: 0.8679918
• Molar Refractivity: 37.1429 cm^3
• Polarizability: 14.189501 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%