3-amino-1-benzothiophene-2-carbonitrile

• ChemBase ID: 279475
• Molecular Formular: C9H6N2S
• Molecular Mass: 174.22234
• Monoisotopic Mass: 174.0251692
• SMILES: c1(c(c2c(s1)cccc2)N)C#N
• Canonical SMILES: N#Cc1sc2c(c1N)cccc2
• InChI: InChI=1S/C9H6N2S/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4H,11H2
• InChIKey: UJPNEVVIUIZNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-benzothiophene-2-carbonitrile
• IUPAC Traditional name: 3-amino-1-benzothiophene-2-carbonitrile
• Synonyms: 3-amino-1-benzothiophene-2-carbonitrile

Database IDs

• MDL Number: MFCD01830421
• PubChem SID: 164335385
• PubChem CID: 821951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0088804
• LogD (pH = 7.4): 2.0088804
• Log P: 2.0088804
• Molar Refractivity: 49.6042 cm^3
• Polarizability: 19.468372 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.127

Product Information

• Purity: 95%