4,6-Diethyldibenzothiophene - ≥97% , CAS No.132034-91-4

CAS: 132034-91-4 Cat. No.: D468686 Molecular Weight: 240.36

GRADE & PURITY ≥97%

Synonyms

AKOS015889340 | 4 6-DIETHYLDIBENZOTHIOPHENE 97 | J-006110 | 4,6-Diethyldibenzothiophene, 97% | 4,6-diethyldibenzo[b,d]thiophene | DTXSID20348890 | InChI=1/C16H16S/c1-3-11-7-5-9-13-14-10-6-8-12(4-2)16(14)17-15(11)13/h5-10H,3-4H2,1-2H | SCHEMBL1766101 | di

Storage

Room temperature

Specifications

Synonyms

AKOS015889340 | 4 6-DIETHYLDIBENZOTHIOPHENE 97 | J-006110 | 4, 6-Diethyldibenzothiophene, 97% | 4, 6-diethyldibenzo[b, d]thiophene | DTXSID20348890 | InChI=1/C16H16S/c1-3-11-7-5-9-13-14-10-6-8-12(4-2)16(14)17-15(11)13/h5-10H, 3-4H2, 1-2H | SCHEMBL1766101 | di

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC1=C2C(=CC=C1)C3=CC=CC(=C3S2)CC
• IUPAC Name: 4,6-diethyldibenzothiophene
• InChIKey: UMQGGSYHJPHWFV-UHFFFAOYSA-N
• INCHI: 1S/C16H16S/c1-3-11-7-5-9-13-14-10-6-8-12(4-2)16(14)17-15(11)13/h5-10H,3-4H2,1-2H3
• Isomeric SMILES: CCC1=C2C(=CC=C1)C3=CC=CC(=C3S2)CC
• WGK Germany: 3
• Molecular Weight: 240.36
• Reaxy-Rn: 4293799
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4293799&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass Dibenzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: Dibenzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzothiophenes
• Alternative Parents: 1-benzothiophenes Benzenoids Thiophenes Heteroaromatic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiophene - 1-benzothiophene - Benzenoid - Heteroaromatic compound - Thiophene - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzothiophenes. These are organic heterocyclic compounds with a structure containing a dibenzothiophene moiety, made up of two benzene rings fused to a central thiophene 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

Chemical and Physical Properties

• Molecular Weight: 240.400 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 240.097 Da
• Monoisotopic Mass: 240.097 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 236.000
• 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