2-amino-5-[2-(methylsulfanyl)ethyl]-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile

• ChemBase ID: 280200
• Molecular Formular: C8H11N3OS
• Molecular Mass: 197.25744
• Monoisotopic Mass: 197.06228299
• SMILES: C1(=C(NC(C1=O)CCSC)N)C#N
• Canonical SMILES: CSCCC1NC(=C(C1=O)C#N)N
• InChI: InChI=1S/C8H11N3OS/c1-13-3-2-6-7(12)5(4-9)8(10)11-6/h6,11H,2-3,10H2,1H3
• InChIKey: WJOGGLXBIMLUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-[2-(methylsulfanyl)ethyl]-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-[2-(methylsulfanyl)ethyl]-4-oxo-1,5-dihydropyrrole-3-carbonitrile
• Synonyms: 2-amino-5-[2-(methylthio)ethyl]-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD09702216
• PubChem SID: 180665731
• PubChem CID: 16228854

CALCULATED PROPERTIES

• Acid pKa: 4.3589606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7258564
• LogD (pH = 7.4): -2.3453135
• Log P: 0.44184074
• Molar Refractivity: 62.2654 cm^3
• Polarizability: 19.776125 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.24

Product Information

• Purity: 95%