Mesulfen - ≥97% , CAS No.135-58-0

CAS: 135-58-0 Cat. No.: M1366962 Summenformel: C₁₄H₁₂S₂ Molekulargewicht: 244.38 PubChem CID: 667491

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CC1=CC2=C(C=C1)SC3=C(S2)C=CC(=C3)C
• IUPAC Name: 2,7-dimethylthianthrene
• InChIKey: AHXDSVSZEZHDLV-UHFFFAOYSA-N
• INCHI: 1S/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3
• Isomere SMILES: CC1=CC2=C(C=C1)SC3=C(S2)C=CC(=C3)C
• PubChem CID: 667491
• Molekulargewicht: 244.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzodithiins
      • Subclass 1,4-benzodithiins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzodithiins
• Subclass: 1,4-benzodithiins
• Intermediate Tree Nodes: Not available
• Direct Parent: Thianthrenes
• Alternative Parents: Diarylthioethers Benzenoids Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thianthrene - Diarylthioether - Aryl thioether - Benzenoid - Thioether - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as thianthrenes. These are organic compounds containing a thianthrene moiety. Thianthrene is a tricyclic ring system that consists of two benzene rings fused to each other through a 1,4-dithiin ring.
• 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

• Molekulargewicht: 244.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 244.038 Da
• Monoisotopic Mass: 244.038 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 227.000
• 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