4-(2-Benzothiazolyldithio)morpholine - ≥95%(N) , CAS No.95-32-9

CAS: 95-32-9 Cat. No.: B152800 Summenformel: C₁₁H₁₂N₂OS₃ Molekulargewicht: 284.41 EG-Nummer: 202-410-7

GRADE & PURITY ≥95%(N)

Synonyms

NCGC00258892-01 | WLN: T56 BN DSJ CS- AT6 AN DOTJ | 8IC2AN7P63 | N-(4-MORPHOLINYL) 2-BENZOTHIAZOLYL DISULFIDE | 4-Morpholinyl 2-benzothiazole disulfide | D88787 | BRN 0222552 | HSDB 5289 | 2-(4-Morpholinyldithio)benzthiazole | 4-(2-BENZOTHIAZOLDITHIO)MORP

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

NCGC00258892-01 | WLN: T56 BN DSJ CS- AT6 AN DOTJ | 8IC2AN7P63 | N-(4-MORPHOLINYL) 2-BENZOTHIAZOLYL DISULFIDE | 4-Morpholinyl 2-benzothiazole disulfide | D88787 | BRN 0222552 | HSDB 5289 | 2-(4-Morpholinyldithio)benzthiazole | 4-(2-BENZOTHIAZOLDITHIO)MORP

Spezifikationen & Reinheit

≥95%(N)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%(N)

Namen und Kennungen

• Pubchem Sid: 488180345
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180345
• Kanonisches Lächeln: C1COCCN1SSC2=NC3=CC=CC=C3S2
• IUPAC Name: 4-(1,3-benzothiazol-2-yldisulfanyl)morpholine
• InChIKey: QRYFCNPYGUORTK-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2
• Isomere SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2
• Molekulargewicht: 284.41
• Reaxy-Rn: 222552
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=222552&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Morpholines Benzenoids Thiazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Morpholine - Oxazinane - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Sulfenyl compound - Ether - Dialkyl ether - Azacycle - Oxacycle - Hydrocarbon derivative - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 130 - 134°C
• Molekulargewicht: 284.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 284.011 Da
• Monoisotopic Mass: 284.011 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 251.000
• 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