1,1-dioxo-1λ6-benzothiophene-5-carbonitrile

• ChemBase ID: 237424
• Molecular Formular: C9H5NO2S
• Molecular Mass: 191.2065
• Monoisotopic Mass: 191.00409941
• SMILES: S1(=O)(=O)c2c(C=C1)cc(C#N)cc2
• Canonical SMILES: N#Cc1ccc2c(c1)C=CS2(=O)=O
• InChI: InChI=1S/C9H5NO2S/c10-6-7-1-2-9-8(5-7)3-4-13(9,11)12/h1-5H
• InChIKey: YXJNIKPFEFOXKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6-benzothiophene-5-carbonitrile
• IUPAC Traditional name: 1,1-dioxo-1λ^6-benzothiophene-5-carbonitrile
• Synonyms: 1,1-dioxo-1$l^{6}-benzothiophene-5-carbonitrile

Database IDs

• MDL Number: MFCD20259134
• PubChem SID: 164293334
• PubChem CID: 71755931

CALCULATED PROPERTIES

• Acid pKa: 18.692745
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0318916
• LogD (pH = 7.4): 1.0318916
• Log P: 1.0318916
• Molar Refractivity: 49.0303 cm^3
• Polarizability: 19.093718 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%