4-n-Octyl-4H-dithieno[3,2-b:2',3'-d]pyrrole - ≥98% , CAS No.141029-75-6

CAS: 141029-75-6 Cat. No.: N159467 Molecular Weight: 291.47

GRADE & PURITY ≥98%

Synonyms

4-Octyl-4H-dithieno[3,2-b:2',3'-d]pyrrole | AKOS016011838 | N-Octyldithieno[3,2-b:2',3'-d]pyrrole | SCHEMBL12184419 | DS-6910 | C72617 | C16H21NS2 | 4-n-Octyl-4H-dithieno[3,2-b:2',3'-d]pyrrole | BCP08253 | MFCD26793506 | AC-33749 | 7-octyl-3,11-dithia-7-a

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-Octyl-4H-dithieno[3, 2-b:2', 3'-d]pyrrole | AKOS016011838 | N-Octyldithieno[3, 2-b:2', 3'-d]pyrrole | SCHEMBL12184419 | DS-6910 | C72617 | C16H21NS2 | 4-n-Octyl-4H-dithieno[3, 2-b:2', 3'-d]pyrrole | BCP08253 | MFCD26793506 | AC-33749 | 7-octyl-3, 11-dithia-7-a

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197081
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197081
• Canonical Smiles: CCCCCCCCN1C2=C(C3=C1C=CS3)SC=C2
• IUPAC Name: 7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
• InChIKey: GGCJLBJHTUIOES-UHFFFAOYSA-N
• INCHI: 1S/C16H21NS2/c1-2-3-4-5-6-7-10-17-13-8-11-18-15(13)16-14(17)9-12-19-16/h8-9,11-12H,2-7,10H2,1H3
• Isomeric SMILES: CCCCCCCCN1C2=C(C3=C1C=CS3)SC=C2
• Molecular Weight: 291.47
• Reaxy-Rn: 9410393
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9410393&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrroles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrroles
• Alternative Parents: Substituted pyrroles Thiophenes Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrrole - Substituted pyrrole - Heteroaromatic compound - Thiophene - Pyrrole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrroles. These are heterocyclic compounds containing a thiophene ring fused to a pyrrole ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom.
• 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

• Flash Point(°C): 210 °C
• Melt Point(°C): 35 °C
• Molecular Weight: 291.500 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 291.112 Da
• Monoisotopic Mass: 291.112 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 264.000
• 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