2-(dimethylamino)-2-(thiophen-2-yl)acetonitrile

• ChemBase ID: 254925
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: c1(C(C#N)N(C)C)sccc1
• Canonical SMILES: N#CC(c1cccs1)N(C)C
• InChI: InChI=1S/C8H10N2S/c1-10(2)7(6-9)8-4-3-5-11-8/h3-5,7H,1-2H3
• InChIKey: URQJGINXGUXZQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(thiophen-2-yl)acetonitrile
• IUPAC Traditional name: 2-(dimethylamino)-2-(thiophen-2-yl)acetonitrile
• Synonyms: (dimethylamino)(thien-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD09863429
• PubChem SID: 164310835
• PubChem CID: 10702333

CALCULATED PROPERTIES

• Acid pKa: 12.997013
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4792097
• LogD (pH = 7.4): 1.5740576
• Log P: 1.5754124
• Molar Refractivity: 46.2998 cm^3
• Polarizability: 17.71133 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.09

Product Information

• Purity: 95%