3-(5-methylthiophen-2-yl)-3-oxopropanenitrile

• ChemBase ID: 271016
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: c1(sc(cc1)C)C(=O)CC#N
• Canonical SMILES: Cc1ccc(s1)C(=O)CC#N
• InChI: InChI=1S/C8H7NOS/c1-6-2-3-8(11-6)7(10)4-5-9/h2-3H,4H2,1H3
• InChIKey: GNSZJJGFNAFOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
• Synonyms: 3-(5-methylthiophen-2-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD09931289
• PubChem SID: 164326926
• PubChem CID: 12540182

CALCULATED PROPERTIES

• Acid pKa: 7.818538
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0377343
• LogD (pH = 7.4): 1.8996301
• Log P: 2.0398128
• Molar Refractivity: 43.7304 cm^3
• Polarizability: 16.20753 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 0.995

Product Information

• Purity: 95%