5-acetyl-4-amino-2-(methylsulfanyl)thiophene-3-carbonitrile

• ChemBase ID: 82568
• Molecular Formular: C8H8N2OS2
• Molecular Mass: 212.29192
• Monoisotopic Mass: 212.00780489
• SMILES: s1c(c(c(c1C(=O)C)N)C#N)SC
• Canonical SMILES: CSc1sc(c(c1C#N)N)C(=O)C
• InChI: InChI=1S/C8H8N2OS2/c1-4(11)7-6(10)5(3-9)8(12-2)13-7/h10H2,1-2H3
• InChIKey: LXFAMKKOJROSOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-4-amino-2-(methylsulfanyl)thiophene-3-carbonitrile
• IUPAC Traditional name: 5-acetyl-4-amino-2-(methylsulfanyl)thiophene-3-carbonitrile
• Synonyms: 5-acetyl-4-amino-2-(methylthio)thiophene-3-carbonitrile

Database IDs

• CAS Number: 116171-01-8
• MDL Number: MFCD00084857
• PubChem SID: 162069687
• PubChem CID: 607580

CALCULATED PROPERTIES

• Acid pKa: 15.366409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.915158
• LogD (pH = 7.4): 1.915158
• Log P: 1.915158
• Molar Refractivity: 55.6915 cm^3
• Polarizability: 20.641647 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%