1-benzothiophene-5-carbonitrile

• ChemBase ID: 101138
• Molecular Formular: C9H5NS
• Molecular Mass: 159.2077
• Monoisotopic Mass: 159.01427017
• SMILES: N#Cc1cc2c(scc2)cc1
• Canonical SMILES: N#Cc1ccc2c(c1)ccs2
• InChI: InChI=1S/C9H5NS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H
• InChIKey: IPJUOWGTGHKFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-5-carbonitrile
• IUPAC Traditional name: 1-benzothiophene-5-carbonitrile
• Synonyms: 1-benzothiophene-5-carbonitrile

Database IDs

• CAS Number: 2060-63-1
• MDL Number: MFCD05664404
• PubChem SID: 162087033
• PubChem CID: 2795452

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: 18.346079 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.678

Product Information

• Purity: 95%