2,7-Dioctyl[1]benzothieno[3,2-b][1]benzothiophene - ≥98% , CAS No.583050-70-8

CAS: 583050-70-8 Cat. No.: D304058 Molecular Weight: 464.77

GRADE & PURITY ≥98%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771723
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771723
• Canonical Smiles: CCCCCCCCC1=CC2=C(C=C1)C3=C(S2)C4=C(S3)C=C(C=C4)CCCCCCCC
• IUPAC Name: 2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole
• InChIKey: YWIGIVGUASXDPK-UHFFFAOYSA-N
• INCHI: 1S/C30H40S2/c1-3-5-7-9-11-13-15-23-17-19-25-27(21-23)31-30-26-20-18-24(22-28(26)32-29(25)30)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3
• Isomeric SMILES: CCCCCCCCC1=CC2=C(C=C1)C3=C(S2)C4=C(S3)C=C(C=C4)CCCCCCCC
• Molecular Weight: 464.77
• Reaxy-Rn: 15830203
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15830203&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Thienothiophenes Benzenoids Thiophenes Heteroaromatic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Thienothiophene - Benzenoid - Heteroaromatic compound - Thiophene - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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

• Melt Point(°C): 108-112℃
• Molecular Weight: 464.800 g/mol
• XLogP3: 13.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 14
• Exact Mass: 464.257 Da
• Monoisotopic Mass: 464.257 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 473.000
• 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. Jie Liu, Mengyun Zhang, Wushuang Han, Fan Du, Limin Wu, Xiaosheng Fang.  (2025)  Ferroelectric-Gated Hybrid-Layered Organic Field-Effect Transistors for Multimode Signal Processing.  ADVANCED FUNCTIONAL MATERIALS,      [PMID:] [10.1002/adfm.202508765]

2. Mengyun Zhang, Wanxun Li, Chenru Zhao, Farida Tatardar, Levent Parali, Anna Guliakova, Guodong Zhu.  (2026)  Optoelectrical stacked dielectric-gated organic thin film transistors for artificial synaptic simulation.  ORGANIC ELECTRONICS,      [PMID:] [10.1016/j.orgel.2026.107413]