1,3-Thiazinan-2-one - ≥95% , CAS No.14889-64-6

CAS: 14889-64-6 Cat. No.: T1286076 Molecular Weight: 117.17

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNC(=O)SC1
• IUPAC Name: 1,3-thiazinan-2-one
• InChIKey: SZLJIZCLWIILLB-UHFFFAOYSA-N
• INCHI: 1S/C4H7NOS/c6-4-5-2-1-3-7-4/h1-3H2,(H,5,6)
• Molecular Weight: 117.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiazinanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiazinanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazinanes
• Alternative Parents: Thiocarbamic acid derivatives Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3-thiazinane - Thiocarbamic acid derivative - Carbonic acid derivative - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazinanes. These are heterocyclic compounds containing a saturated six-member ring with four carbon atoms, one sulfur atom, and one nitrogen.
• 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: 117.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 117.025 Da
• Monoisotopic Mass: 117.025 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 83.800
• 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