2-amino-1-benzothiophene-3-carbonitrile

• ChemBase ID: 287951
• Molecular Formular: C9H6N2S
• Molecular Mass: 174.22234
• Monoisotopic Mass: 174.0251692
• SMILES: N#Cc1c(N)sc2ccccc12
• Canonical SMILES: N#Cc1c(N)sc2c1cccc2
• InChI: InChI=1S/C9H6N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4H,11H2
• InChIKey: WNXWDETZPAYBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-benzothiophene-3-carbonitrile
• IUPAC Traditional name: 2-benzothiophenamine,3-cyano
• Synonyms: 2-Aminobenzo[b]thiophene-3-carbonitrile

Database IDs

• CAS Number: 18774-47-5
• PubChem SID: 180673482
• PubChem CID: 23273581

CALCULATED PROPERTIES

• Acid pKa: 18.904272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0424368
• LogD (pH = 7.4): 2.0424368
• Log P: 2.0424368
• Molar Refractivity: 48.98 cm^3
• Polarizability: 19.470362 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%