2-Methyl-3,5-dinitrothiophene , CAS No.78771-28-5

CAS: 78771-28-5 Cat. No.: M1053686 Molecular Weight: 188.16 PubChem CID: 292195

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(S1)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 2-methyl-3,5-dinitrothiophene
• InChIKey: HHKDVGAWTPBACD-UHFFFAOYSA-N
• INCHI: 1S/C5H4N2O4S/c1-3-4(6(8)9)2-5(12-3)7(10)11/h2H,1H3
• Isomeric SMILES: CC1=C(C=C(S1)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 292195
• Molecular Weight: 188.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Nitrothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Nitrothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-nitrothiophenes
• Alternative Parents: 2-nitrothiophenes Nitroaromatic compounds 2,3,5-trisubstituted thiophenes Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-nitrothiophene - 3-nitrothiophene - 2,3,5-trisubstituted thiophene - Nitroaromatic compound - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-nitrothiophenes. These are aromatic heterocyclic compound containing a nitro group attached to a thiophene ring a the 3-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: 188.160 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 187.989 Da
• Monoisotopic Mass: 187.989 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 210.000
• 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