Bacon dithiazine - ~10% solution in EtOH , CAS No.74595-94-1

CAS: 74595-94-1 Cat. No.: B485579 Molecular Weight: 289.54 EC Number: 639-145-5

GRADE & PURITY ~10% solution in EtOH

Synonyms

2,4,6-tri-(2-methylpropyl) tetrahydro-1,3,5-dithiazine | 2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane | DTXSID70996103 | 2,4,6-triisobutyl-1,3,5-dithiazinane | Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine | 2,4,6-Triisobutyl-5,6-dihydro-1,3,5-d

Storage

Argon charged,Room temperature

Specifications

Synonyms

2, 4, 6-tri-(2-methylpropyl) tetrahydro-1, 3, 5-dithiazine | 2, 4, 6-tris(2-methylpropyl)-1, 3, 5-dithiazinane | DTXSID70996103 | 2, 4, 6-triisobutyl-1, 3, 5-dithiazinane | Dihydro-2, 4, 6-tris(2-methylpropyl)-4h-1, 3, 5-dithiazine | 2, 4, 6-Triisobutyl-5, 6-dihydro-1, 3, 5-d

Specifications & Purity

~10% solution in EtOH

Storage

Argon charged, Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)CC1NC(SC(S1)CC(C)C)CC(C)C
• IUPAC Name: 2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane
• InChIKey: RQGPQWUKHADVPF-UHFFFAOYSA-N
• INCHI: 1S/C15H31NS2/c1-10(2)7-13-16-14(8-11(3)4)18-15(17-13)9-12(5)6/h10-16H,7-9H2,1-6H3
• Isomeric SMILES: CC(C)CC1NC(SC(S1)CC(C)C)CC(C)C
• Molecular Weight: 289.54
• Reaxy-Rn: 119989
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=119989&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azacyclic compounds
      • Subclass Dithiazinanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azacyclic compounds
• Subclass: Dithiazinanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-dithiazinanes
• Alternative Parents: Dithioacetals Thiohemiaminal derivatives Dialkylthioethers Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3,5-dithiazinane - Thioacetal - Dialkylthioether - Hemithioaminal - Thioether - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively.
• 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

• Flash Point(°F): 55.4 °F
• Flash Point(°C): 13 °C
• Molecular Weight: 289.500 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 289.19 Da
• Monoisotopic Mass: 289.19 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 211.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1