2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

• ChemBase ID: 26317
• Molecular Formular: C14H20N2S
• Molecular Mass: 248.387
• Monoisotopic Mass: 248.13471965
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C#N
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C#N)N)(C)C
• InChI: InChI=1S/C14H20N2S/c1-4-14(2,3)9-5-6-10-11(8-15)13(16)17-12(10)7-9/h9H,4-7,16H2,1-3H3
• InChIKey: KWZDWUOSGNGFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• Synonyms: 2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Database IDs

• MDL Number: MFCD01335783
• PubChem SID: 160989624
• PubChem CID: 591807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2947702
• LogD (pH = 7.4): 4.2947702
• Log P: 4.2947702
• Molar Refractivity: 72.9403 cm^3
• Polarizability: 27.62952 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false