thiophene-3,4-dicarbonitrile

• ChemBase ID: 83738
• Molecular Formular: C6H2N2S
• Molecular Mass: 134.15848
• Monoisotopic Mass: 133.99386907
• SMILES: s1cc(c(c1)C#N)C#N
• Canonical SMILES: N#Cc1cscc1C#N
• InChI: InChI=1S/C6H2N2S/c7-1-5-3-9-4-6(5)2-8/h3-4H
• InChIKey: JSLBLMYJYPZTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-3,4-dicarbonitrile
• IUPAC Traditional name: thiophene-3,4-dicarbonitrile
• Synonyms: 3,4-Dicyanothiophene; Thiophene-3,4-dicarbonitrile; 3,4-DICYANOTHIOPHENE

Database IDs

• CAS Number: 18853-32-2
• MDL Number: MFCD01233047
• PubChem SID: 162070855
• PubChem CID: 140435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4658802
• LogD (pH = 7.4): 1.4658802
• Log P: 1.4658802
• Molar Refractivity: 34.607 cm^3
• Polarizability: 12.687494 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%