2-Methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine , CAS No.19197-44-5

CAS: 19197-44-5 Cat. No.: M1030386 Molecular Weight: 179.280 EC Number: 837-251-8

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CCNC2=CC=CC=C2S1
• IUPAC Name: 2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• InChIKey: ONDQDOJJBDXTPY-UHFFFAOYSA-N
• INCHI: 1S/C10H13NS/c1-8-6-7-11-9-4-2-3-5-10(9)12-8/h2-5,8,11H,6-7H2,1H3
• Molecular Weight: 179.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazepines
• Alternative Parents: Secondary alkylarylamines Alkylarylthioethers Benzenoids Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazepine - Aryl thioether - Alkylarylthioether - Secondary aliphatic/aromatic amine - Benzenoid - Azacycle - Thioether - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).
• 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: 179.280 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 179.077 Da
• Monoisotopic Mass: 179.077 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 149.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1