5-(thiophen-2-yl)thiophene-2-carbonitrile

• ChemBase ID: 101940
• Molecular Formular: C9H5NS2
• Molecular Mass: 191.2727
• Monoisotopic Mass: 190.98634117
• SMILES: c1(sc(C#N)cc1)c1sccc1
• Canonical SMILES: N#Cc1ccc(s1)c1cccs1
• InChI: InChI=1S/C9H5NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H
• InChIKey: ANARYBGZNUMARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)thiophene-2-carbonitrile
• IUPAC Traditional name: 5-(thiophen-2-yl)thiophene-2-carbonitrile
• Synonyms: 5-(thien-2-yl)thiophene-2-carbonitrile

Database IDs

• CAS Number: 16278-99-2
• MDL Number: MFCD01812635
• PubChem SID: 162089066
• PubChem CID: 2739839

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.163303
• LogD (pH = 7.4): 3.163303
• Log P: 3.163303
• Molar Refractivity: 50.4797 cm^3
• Polarizability: 20.443655 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%