3-Methyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-5-one - ≥95% , CAS No.24187-66-4

CAS: 24187-66-4 Cat. No.: M952682 Molecular Weight: 193.270

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1CSC2=CC=CC=C2C(=O)N1
• IUPAC Name: 3-methyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one
• InChIKey: ODLQJZPUEDHIOM-UHFFFAOYSA-N
• INCHI: 1S/C10H11NOS/c1-7-6-13-9-5-3-2-4-8(9)10(12)11-7/h2-5,7H,6H2,1H3,(H,11,12)
• Molecular Weight: 193.270

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: Alkylarylthioethers Vinylogous thioesters Benzenoids Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazepine - Aryl thioether - Alkylarylthioether - Benzenoid - Vinylogous thioester - Carboxamide group - Lactam - Secondary carboxylic acid amide - Thioether - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - 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: 193.270 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 193.056 Da
• Monoisotopic Mass: 193.056 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 207.000
• 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