3-amino-5-methylthiophene-2-carbonitrile

• ChemBase ID: 806163
• Molecular Formular: C6H6N2S
• Molecular Mass: 138.19024
• Monoisotopic Mass: 138.0251692
• SMILES: s1c(c(cc1C)N)C#N
• Canonical SMILES: N#Cc1sc(cc1N)C
• InChI: InChI=1S/C6H6N2S/c1-4-2-5(8)6(3-7)9-4/h2H,8H2,1H3
• InChIKey: QRYUNVRWSZIEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methylthiophene-2-carbonitrile
• IUPAC Traditional name: 3-amino-5-methylthiophene-2-carbonitrile
• Synonyms: 3-AMINO-5-METHYL-THIOPHENE-2-CARBONITRILE

Database IDs

• CAS Number: 83060-73-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5591582
• LogD (pH = 7.4): 1.5591582
• Log P: 1.5591582
• Molar Refractivity: 38.4262 cm^3
• Polarizability: 13.725734 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%