1-benzothiophene-4-carbonitrile

• ChemBase ID: 288094
• Molecular Formular: C9H5NS
• Molecular Mass: 159.2077
• Monoisotopic Mass: 159.01427017
• SMILES: N#Cc1cccc2c1ccs2
• Canonical SMILES: N#Cc1cccc2c1ccs2
• InChI: InChI=1S/C9H5NS/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5H
• InChIKey: DQENDUJNYUIWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-4-carbonitrile
• IUPAC Traditional name: 1-benzothiophene-4-carbonitrile
• Synonyms: Benzo[b]thiophene-4-carbonitrile

Database IDs

• CAS Number: 17347-34-1
• MDL Number: MFCD16877455
• PubChem SID: 180673625
• PubChem CID: 21816575

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7053668
• LogD (pH = 7.4): 2.7053668
• Log P: 2.7053668
• Molar Refractivity: 45.1197 cm^3
• Polarizability: 18.35156 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%