1,2-Di(pyrimidin-2-yl)disulfane - ≥98% , CAS No.15718-46-4

CAS: 15718-46-4 Cat. No.: D401494 Molecular Weight: 222.29

GRADE & PURITY ≥98%

Synonyms

A903197 | 2-(pyrimidin-2-yldithio)pyrimidine | Dipyrimidin-2-yl disulphide | SCHEMBL192228 | 2,2'-dithiobispyrimidine | bis(2-pyrimidyl)disulfide | MFCD00816778 | Pyrimidine,2,2'-dithiobis- | Pyrimidine, 2,2'-dithiobis- | AKOS030632348 | AMY154 | NSC10668

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

A903197 | 2-(pyrimidin-2-yldithio)pyrimidine | Dipyrimidin-2-yl disulphide | SCHEMBL192228 | 2, 2'-dithiobispyrimidine | bis(2-pyrimidyl)disulfide | MFCD00816778 | Pyrimidine, 2, 2'-dithiobis- | Pyrimidine, 2, 2'-dithiobis- | AKOS030632348 | AMY154 | NSC10668

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189168
• Canonical Smiles: C1=CN=C(N=C1)SSC2=NC=CC=N2
• IUPAC Name: 2-(pyrimidin-2-yldisulfanyl)pyrimidine
• InChIKey: LJINHMVNIBCANU-UHFFFAOYSA-N
• INCHI: 1S/C8H6N4S2/c1-3-9-7(10-4-1)13-14-8-11-5-2-6-12-8/h1-6H
• Isomeric SMILES: C1=CN=C(N=C1)SSC2=NC=CC=N2
• Molecular Weight: 222.29
• Reaxy-Rn: 882618
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=882618&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidines and pyrimidine derivatives
• Alternative Parents: Heteroaromatic compounds Organic disulfides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine - Heteroaromatic compound - Organic disulfide - Azacycle - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. These are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four 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

• Sensitivity: light sensitive
• Flash Point(°C): 246.6℃
• Boil Point(°C): 484.2℃ at 760mmHg
• Melt Point(°C): 139-141ºC
• Molecular Weight: 222.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 222.003 Da
• Monoisotopic Mass: 222.003 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 139.000
• 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