Dibenzo[b,d]thiophene 5-oxide - ≥95% , CAS No.1013-23-6

CAS: 1013-23-6 Cat. No.: D302070 Molecular Weight: 200.26

GRADE & PURITY ≥95%

Synonyms

CHEBI:23683 | Dibenzo[b,d]thiophene5-oxide | dibenzothiophene-S-oxide | AKOS005166936 | MLS003106738 | Q27109805 | NSC 170577 | dibenzothiophene oxide | NSC633010 | NSC-633010 | 83U | DTXSID5074422 | NSC170577 | NSC-170577 | SMR001821628 | Dibenzothiophen

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

CHEBI:23683 | Dibenzo[b, d]thiophene5-oxide | dibenzothiophene-S-oxide | AKOS005166936 | MLS003106738 | Q27109805 | NSC 170577 | dibenzothiophene oxide | NSC633010 | NSC-633010 | 83U | DTXSID5074422 | NSC170577 | NSC-170577 | SMR001821628 | Dibenzothiophen

Specifications & Purity

≥95%

Storage

Protected from light, Room temperature, Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=CC=CC=C3S2=O
• IUPAC Name: dibenzothiophene 5-oxide
• InChIKey: NGDPCAMPVQYGCW-UHFFFAOYSA-N
• INCHI: 1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H
• Isomeric SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3S2=O
• Molecular Weight: 200.26
• Reaxy-Rn: 126504
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=126504&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 Thiophene sulfoxides Benzenoids Heteroaromatic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiophene - 1-benzothiophene - Benzenoid - Thiophene sulfoxide - Heteroaromatic compound - Thiophene - Organic oxygen compound - Organic oxide - 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: an organosulfur compound

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°C): 196.2°C
• Boil Point(°C): 400.8°C at 760 mmHg
• Molecular Weight: 200.260 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 200.03 Da
• Monoisotopic Mass: 200.03 Da
• Topological Polar Surface Area: 36.300 Ų
• Heavy Atom Count: 14
• 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

References

1. Zhisong Li, Linbo Wu.  (2024)  Poly(ether-ester)s synthesized from furandicarboxylic acid and ethylene glycol using an acidic binary catalyst.  JOURNAL OF APPLIED POLYMER SCIENCE,      [PMID:] [10.1002/app.55522]