2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile

• ChemBase ID: 81212
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: N#C/C(=C(/SC)\N)/C(=O)C
• Canonical SMILES: CS/C(=C(\C(=O)C)/C#N)/N
• InChI: InChI=1S/C6H8N2OS/c1-4(9)5(3-7)6(8)10-2/h8H2,1-2H3
• InChIKey: SQFSYOPZMBCRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile
• IUPAC Traditional name: 2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile
• Synonyms: 2-acetyl-3-amino-3-(methylthio)acrylonitrile

Database IDs

• CAS Number: 58955-39-8
• MDL Number: MFCD02090604
• PubChem SID: 162068331
• PubChem CID: 6374225

CALCULATED PROPERTIES

• Acid pKa: 17.866495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6254418
• LogD (pH = 7.4): 0.62544316
• Log P: 0.62544316
• Molar Refractivity: 51.5878 cm^3
• Polarizability: 15.692105 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true