2-(thiophen-2-ylmethylidene)propanedinitrile

• ChemBase ID: 42172
• Molecular Formular: C8H4N2S
• Molecular Mass: 160.19576
• Monoisotopic Mass: 160.00951914
• SMILES: c1sc(cc1)C=C(C#N)C#N
• Canonical SMILES: N#CC(=Cc1cccs1)C#N
• InChI: InChI=1S/C8H4N2S/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4H
• InChIKey: VABTYALPMVDJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-ylmethylidene)propanedinitrile
• IUPAC Traditional name: 2-(thiophen-2-ylmethylidene)propanedinitrile
• Synonyms: 2-(2-Thienylmethylene)malononitrile; 2-(2-thienylmethylidene)malononitrile

Database IDs

• CAS Number: 28162-32-5
• MDL Number: MFCD00114006
• PubChem SID: 162046935
• PubChem CID: 34175

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0854418
• LogD (pH = 7.4): 2.0854418
• Log P: 2.0854418
• Molar Refractivity: 43.9827 cm^3
• Polarizability: 15.876217 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 93 °C; 92-93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%