6-(Methylthio)-1-indanone - ≥96% , CAS No.138485-82-2

CAS: 138485-82-2 Cat. No.: M468073 Molecular Weight: 178.25 EC Number: 623-961-3

GRADE & PURITY ≥96%

Synonyms

AKOS022177382 | 6-(Methylthio)-1-indanone | DTXSID00568514 | 6-(METHYLSULFANYL)-2,3-DIHYDRO-1H-INDEN-1-ONE | J-007139 | SCHEMBL6200713 | 1H-Inden-1-one, 2,3-dihydro-6-(methylthio)- | 6-methylsulfanyl-2,3-dihydroinden-1-one | AB44851 | 6-(METHYLTHIO)-1-IND

Storage

Room temperature

Specifications

Synonyms

AKOS022177382 | 6-(Methylthio)-1-indanone | DTXSID00568514 | 6-(METHYLSULFANYL)-2, 3-DIHYDRO-1H-INDEN-1-ONE | J-007139 | SCHEMBL6200713 | 1H-Inden-1-one, 2, 3-dihydro-6-(methylthio)- | 6-methylsulfanyl-2, 3-dihydroinden-1-one | AB44851 | 6-(METHYLTHIO)-1-IND

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CSC1=CC2=C(CCC2=O)C=C1
• IUPAC Name: 6-methylsulfanyl-2,3-dihydroinden-1-one
• InChIKey: NHJZHQRRHNSFCH-UHFFFAOYSA-N
• INCHI: 1S/C10H10OS/c1-12-8-4-2-7-3-5-10(11)9(7)6-8/h2,4,6H,3,5H2,1H3
• Isomeric SMILES: CSC1=CC2=C(CCC2=O)C=C1
• WGK Germany: 3
• Molecular Weight: 178.25
• Reaxy-Rn: 4799282
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4799282&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Thiophenol ethers Aryl alkyl ketones Alkylarylthioethers Sulfenyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Aryl thioether - Aryl alkyl ketone - Aryl ketone - Thiophenol ether - Alkylarylthioether - Ketone - Sulfenyl compound - Thioether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone group.
• 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: 178.250 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 178.045 Da
• Monoisotopic Mass: 178.045 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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