2-(5-acetylthiophen-3-yl)acetonitrile

• ChemBase ID: 76769
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: s1cc(CC#N)cc1C(=O)C
• Canonical SMILES: N#CCc1csc(c1)C(=O)C
• InChI: InChI=1S/C8H7NOS/c1-6(10)8-4-7(2-3-9)5-11-8/h4-5H,2H2,1H3
• InChIKey: HRHUUSPAGMUGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)acetonitrile
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)acetonitrile
• Synonyms: (5-Acetylthien-3-yl)acetonitrile; (5-Acetyl-3-thienyl)methyl cyanide; 2-Acetyl-4-(cyanomethyl)thiophene

Database IDs

• MDL Number: MFCD03990649
• PubChem SID: 162041672
• PubChem CID: 1415674

CALCULATED PROPERTIES

• Acid pKa: 11.778803
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1394717
• LogD (pH = 7.4): 1.1394538
• Log P: 1.1394719
• Molar Refractivity: 43.6376 cm^3
• Polarizability: 16.28127 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Enquire