2-[(3-formylthiophen-2-yl)methylidene]propanedinitrile

• ChemBase ID: 85986
• Molecular Formular: C9H4N2OS
• Molecular Mass: 188.20586
• Monoisotopic Mass: 188.00443376
• SMILES: s1c(c(cc1)C=O)C=C(C#N)C#N
• Canonical SMILES: N#CC(=Cc1sccc1C=O)C#N
• InChI: InChI=1S/C9H4N2OS/c10-4-7(5-11)3-9-8(6-12)1-2-13-9/h1-3,6H
• InChIKey: ZBGBMYWHRGIAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-formylthiophen-2-yl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[(3-formylthiophen-2-yl)methylidene]propanedinitrile
• Synonyms: 2-[(3-formyl-2-thienyl)methylidene]malononitrile

Database IDs

• MDL Number: MFCD00112885
• PubChem SID: 162073102
• PubChem CID: 2797026

CALCULATED PROPERTIES

• Molar Refractivity: 50.5667 cm^3
• Polarizability: 17.820896 Å^3
• Polar Surface Area: 64.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7979442
• LogD (pH = 7.4): 1.7979442
• Log P: 1.7979442