4,5-Bis(methylthio)-1,3-dithiol-2-one - ≥98% , CAS No.61485-46-9

CAS: 61485-46-9 Cat. No.: B152615 Molecular Weight: 210.34

GRADE & PURITY ≥98%

Synonyms

SCHEMBL7983928 | HMS1721B06 | 4,5-bis(methylsulfanyl)-1,3-dithiol-2-one | Z56799430 | FT-0617142 | MFCD00137889 | T71125 | 4,5-bis(methylthio)-1,3-dithiole-2-one | B1777 | 4,5-Bis(methylthio)-1,3-dithiol-2-one | 4,5-Bis(methylthio)-1,3-dithiol-2-one, 97%

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

SCHEMBL7983928 | HMS1721B06 | 4, 5-bis(methylsulfanyl)-1, 3-dithiol-2-one | Z56799430 | FT-0617142 | MFCD00137889 | T71125 | 4, 5-bis(methylthio)-1, 3-dithiole-2-one | B1777 | 4, 5-Bis(methylthio)-1, 3-dithiol-2-one | 4, 5-Bis(methylthio)-1, 3-dithiol-2-one, 97%

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CSC1=C(SC(=O)S1)SC
• IUPAC Name: 4,5-bis(methylsulfanyl)-1,3-dithiol-2-one
• InChIKey: ZXNVEXYJVODARP-UHFFFAOYSA-N
• INCHI: 1S/C5H6OS4/c1-7-3-4(8-2)10-5(6)9-3/h1-2H3
• Isomeric SMILES: CSC1=C(SC(=O)S1)SC
• WGK Germany: 3
• Molecular Weight: 210.34
• Reaxy-Rn: 1366118
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1366118&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Heteroaromatic compounds 1,3-dithioles Sulfenyl compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Heteroaromatic compound - Dithiole - 1,3-dithiole - Organoheterocyclic compound - Sulfenyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

• Sensitivity: Light Sensitive；air sensitive
• Melt Point(°C): 60 °C
• Molecular Weight: 210.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 209.93 Da
• Monoisotopic Mass: 209.93 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 168.000
• 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