2-(Methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile - ≥98% , CAS No.330819-87-9

CAS: 330819-87-9 Cat. No.: M950787 Molecular Weight: 192.280

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CNC1=C(C2=C(S1)CCCC2)C#N
• IUPAC Name: 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• InChIKey: AMUJRKVEFOBIIQ-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2S/c1-12-10-8(6-11)7-4-2-3-5-9(7)13-10/h12H,2-5H2,1H3
• Molecular Weight: 192.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Aminothiophenes
        • Level5 2-aminothiophenes
          • Level6 3,4,5-trisubstituted-2-aminothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Aminothiophenes
• Intermediate Tree Nodes: 2-aminothiophenes
• Direct Parent: 3,4,5-trisubstituted-2-aminothiophenes
• Alternative Parents: Secondary alkylarylamines Heteroaromatic compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3,4,5-trisubstituted-2-aminothiophene - Secondary aliphatic/aromatic amine - Heteroaromatic compound - Secondary amine - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3,4,5-trisubstituted-2-aminothiophenes. These are organic compounds containing a thiophene ring substituted at the 2-,3-,4-, and 5-position, with an amine group at the 2-position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 192.280 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 192.072 Da
• Monoisotopic Mass: 192.072 Da
• Topological Polar Surface Area: 64.099 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 232.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1