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

• ChemBase ID: 86309
• Molecular Formular: C8H3ClN2S
• Molecular Mass: 194.64082
• Monoisotopic Mass: 193.97054679
• SMILES: s1c(c(cc1)Cl)C=C(C#N)C#N
• Canonical SMILES: N#CC(=Cc1sccc1Cl)C#N
• InChI: InChI=1S/C8H3ClN2S/c9-7-1-2-12-8(7)3-6(4-10)5-11/h1-3H
• InChIKey: MEGKBXXQCQVBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorothiophen-2-yl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[(3-chlorothiophen-2-yl)methylidene]propanedinitrile
• Synonyms: 2-[(3-chloro-2-thienyl)methylene]malononitrile

Database IDs

• MDL Number: MFCD01934703
• PubChem SID: 162073425
• PubChem CID: 2798434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6894865
• LogD (pH = 7.4): 2.6894865
• Log P: 2.6894865
• Molar Refractivity: 48.7875 cm^3
• Polarizability: 17.818861 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true