1-(9-Thioxanthenyl)piperazine - ≥95% , CAS No.827614-61-9

CAS: 827614-61-9 Cat. No.: T1061706 Molecular Weight: 282.41 PubChem CID: 2760630

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2C3=CC=CC=C3SC4=CC=CC=C24
• IUPAC Name: 1-(9H-thioxanthen-9-yl)piperazine
• InChIKey: CUXSJLSLVOMBMO-UHFFFAOYSA-N
• INCHI: 1S/C17H18N2S/c1-3-7-15-13(5-1)17(19-11-9-18-10-12-19)14-6-2-4-8-16(14)20-15/h1-8,17-18H,9-12H2
• Isomeric SMILES: C1CN(CCN1)C2C3=CC=CC=C3SC4=CC=CC=C24
• PubChem CID: 2760630
• Molecular Weight: 282.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiopyrans
      • Subclass 1-benzothiopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiopyrans
• Subclass: 1-benzothiopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioxanthenes
• Alternative Parents: Diarylthioethers N-alkylpiperazines Aralkylamines Benzenoids Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thioxanthene - Diarylthioether - Aryl thioether - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Thioether - Secondary amine - Secondary aliphatic amine - Azacycle - Hydrocarbon derivative - Amine - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a sulfur atom.
• 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: 282.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 282.119 Da
• Monoisotopic Mass: 282.119 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 307.000
• 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