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

• ChemBase ID: 259221
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: c1(c(ccs1)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1sccc1C
• InChI: InChI=1S/C8H7NOS/c1-6-3-5-11-8(6)7(10)2-4-9/h3,5H,2H2,1H3
• InChIKey: ADWQCCUVFYGEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09932016
• PubChem SID: 164315131
• PubChem CID: 24693592

CALCULATED PROPERTIES

• Acid pKa: 7.839661
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9053932
• LogD (pH = 7.4): 1.7729139
• Log P: 1.9073734
• Molar Refractivity: 43.7153 cm^3
• Polarizability: 16.203989 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.995

Product Information

• Purity: 95%