2-(Methylthio)-5,6-dihydro-4H-1,3-thiazine - ≥95% , CAS No.58842-19-6

CAS: 58842-19-6 Cat. No.: M358141 Molecular Weight: 147.26

GRADE & PURITY ≥95%

Synonyms

FLLBHYISJYFGJV-UHFFFAOYSA-N | 2-methylsulfanyl-5,6-dihydro-4H-[1,3]thiazine | 2-methylthio-5,6-dihydro-4h-1,3-thiazine | FT-0608842 | 5,6-Dihydro-2-(methylthio)-4H-1,3-thiazine | 2-methylsulfanyl-5,6-dihydro-4H-1,3-thiazine | DTXSID20381924 | MFCD03783560

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FLLBHYISJYFGJV-UHFFFAOYSA-N | 2-methylsulfanyl-5, 6-dihydro-4H-[1, 3]thiazine | 2-methylthio-5, 6-dihydro-4h-1, 3-thiazine | FT-0608842 | 5, 6-Dihydro-2-(methylthio)-4H-1, 3-thiazine | 2-methylsulfanyl-5, 6-dihydro-4H-1, 3-thiazine | DTXSID20381924 | MFCD03783560

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504762063
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762063
• Canonical Smiles: CSC1=NCCCS1
• IUPAC Name: 2-methylsulfanyl-5,6-dihydro-4H-1,3-thiazine
• InChIKey: FLLBHYISJYFGJV-UHFFFAOYSA-N
• INCHI: 1S/C5H9NS2/c1-7-5-6-3-2-4-8-5/h2-4H2,1H3
• Isomeric SMILES: CSC1=NCCCS1
• Molecular Weight: 147.26
• Reaxy-Rn: 107224
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107224&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiazines
      • Subclass 1,3-thiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiazines
• Subclass: 1,3-thiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-thiazines
• Alternative Parents: Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Meta-thiazine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-thiazines. These are organic compounds containing 1,3-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 3 respectively, as well as two double bonds.
• 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

• Refractive Index: n20D1.63 (Predicted)
• Boil Point(°C): ~235.6° C at 760 mmHg (Predicted)
• Melt Point(°C): 39.18° C (Predicted)
• Molecular Weight: 147.300 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 147.018 Da
• Monoisotopic Mass: 147.018 Da
• Topological Polar Surface Area: 63.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 101.000
• 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