2-cyano-N-(3-cyanothiophen-2-yl)acetamide

• ChemBase ID: 36870
• Molecular Formular: C8H5N3OS
• Molecular Mass: 191.2098
• Monoisotopic Mass: 191.0153328
• SMILES: c1(c(C#N)ccs1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sccc1C#N
• InChI: InChI=1S/C8H5N3OS/c9-3-1-7(12)11-8-6(5-10)2-4-13-8/h2,4H,1H2,(H,11,12)
• InChIKey: SAOFQTLYFSBJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(3-cyanothiophen-2-yl)acetamide
• IUPAC Traditional name: 2-cyano-N-(3-cyanothiophen-2-yl)acetamide
• Synonyms: 2-Cyano-N-(3-cyano-2-thienyl)acetamide; 2-cyano-N-(3-cyanothien-2-yl)acetamide

Database IDs

• MDL Number: MFCD03946326
• PubChem SID: 161000177
• PubChem CID: 4469614

CALCULATED PROPERTIES

• Acid pKa: 7.7438626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9612005
• LogD (pH = 7.4): 0.8014659
• Log P: 0.96366763
• Molar Refractivity: 48.2317 cm^3
• Polarizability: 17.488474 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.496

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%