2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

• ChemBase ID: 14732
• Molecular Formular: C13H18N2S
• Molecular Mass: 234.36042
• Monoisotopic Mass: 234.11906959
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3
• InChIKey: QDIYAWBTKKYATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• Synonyms: 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile; 2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile; 2-Amino-3-cyano-6-(tert-butyl)-4,5,6,7-tetrahydrobenzo[b]thiophene; 2-Amino-6-(tert-butyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile

Database IDs

• CAS Number: 42159-76-2
• MDL Number: MFCD00128283
• PubChem SID: 160978039
• PubChem CID: 616417

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8502016
• LogD (pH = 7.4): 3.8502016
• Log P: 3.8502016
• Molar Refractivity: 68.3393 cm^3
• Polarizability: 25.788416 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 4.161

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%