4,5-Dihydronaphtho[1,2-b]thiophene-2-carbohydrazide - ≥95% , CAS No.278782-13-1

CAS: 278782-13-1 Cat. No.: D1055643 Molecular Weight: 244.32 PubChem CID: 2826309

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2=C(C3=CC=CC=C31)SC(=C2)C(=O)NN
• IUPAC Name: 4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
• InChIKey: KFGFRPWZQKMMNV-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2OS/c14-15-13(16)11-7-9-6-5-8-3-1-2-4-10(8)12(9)17-11/h1-4,7H,5-6,14H2,(H,15,16)
• Isomeric SMILES: C1CC2=C(C3=CC=CC=C31)SC(=C2)C(=O)NN
• PubChem CID: 2826309
• Molecular Weight: 244.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthothiophenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthothiophenes
• Alternative Parents: Thiophene carboxamides 2,3,5-trisubstituted thiophenes Heteroaromatic compounds Carboxylic acid hydrazides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthothiophene - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Heteroaromatic compound - Thiophene - Carboxylic acid hydrazide - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthothiophenes. These are compounds containing a naphthalene (or a derivative) fused to thiophene.
• 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: 244.310 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 244.067 Da
• Monoisotopic Mass: 244.067 Da
• Topological Polar Surface Area: 83.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 310.000
• 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