10-Methoxy-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one - ≥98% , CAS No.59743-84-9

CAS: 59743-84-9 Cat. No.: B185472 Molecular Weight: 242.29 EC Number: 611-873-8

GRADE & PURITY ≥98%

Synonyms

AS-17291 | AKOS005067981 | MFCD00101207 | SR-01000632904-1 | ZSGIVIUNURDDJL-UHFFFAOYSA-N | 10-Methoxy-4H-benzo[4,5] cyclohepta[1,2-b] thiophen-4-one | Maybridge3_004479 | CCG-42947 | BRD-K50961437-001-01-8 | 10-Methoxy-4H-benzo[4,5]cyclohepta-[1,2-b]thiop

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AS-17291 | AKOS005067981 | MFCD00101207 | SR-01000632904-1 | ZSGIVIUNURDDJL-UHFFFAOYSA-N | 10-Methoxy-4H-benzo[4, 5] cyclohepta[1, 2-b] thiophen-4-one | Maybridge3_004479 | CCG-42947 | BRD-K50961437-001-01-8 | 10-Methoxy-4H-benzo[4, 5]cyclohepta-[1, 2-b]thiop

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

• Canonical Smiles: COC1=CC2=CC=CC=C2C(=O)C3=C1SC=C3
• IUPAC Name: 8-methoxy-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one
• InChIKey: ZSGIVIUNURDDJL-UHFFFAOYSA-N
• INCHI: 1S/C14H10O2S/c1-16-12-8-9-4-2-3-5-10(9)13(15)11-6-7-17-14(11)12/h2-8H,1H3
• Isomeric SMILES: COC1=CC2=CC=CC=C2C(=O)C3=C1SC=C3
• Molecular Weight: 242.29
• Reaxy-Rn: 1248242
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1248242&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Cycloheptathiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Cycloheptathiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloheptathiophenes
• Alternative Parents: Tropones Alkyl aryl ethers Benzenoids Thiophenes Heteroaromatic compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cycloheptathiophene - Tropone - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Thiophene - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cycloheptathiophenes. These are polycyclic compounds containing a thiophene ring fused to a 7 member carbocyclic moiety. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur 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

• Molecular Weight: 242.290 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 242.04 Da
• Monoisotopic Mass: 242.04 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 350.000
• 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