Bis(methylthio)methane - ≥98%(GC) , CAS No.1618-26-4

CAS: 1618-26-4 Cat. No.: B140648 Fórmula: CH₃SCH₂SCH₃ Peso molecular: 108.23 Beilstein Registry Number: 1731143 Número CE: 216-577-9

GRADE & PURITY ≥98%(GC)

Synonyms

Bis(methylthio)methan | C3H8S2 | DTXSID0061822 | D88765 | 128SGX814T | 2,4-DITHIAPENTANE | Bis(methylthio)methane, analytical standard | EN300-215392 | Thioformaldehyde dimethyl acetal | 3,4,5,6-TETRAHYDRO-2H-[1,2]BIPYRIDINYL-3-CARBOXYLICACID | J-009864 |

Storage

Room temperature

Shipped In

Normal

Visão geral

The liquid structure of bis(methylthio)methane at room temperature was studied by the bonding and non-bonding interatomic potential functions (FMP-RMC) simulation1.

Specifications

Sinónimos

Bis(methylthio)methan | C3H8S2 | DTXSID0061822 | D88765 | 128SGX814T | 2,4-DITHIAPENTANE | Bis(methylthio)methane, analytical standard | EN300-215392 | Thioformaldehyde dimethyl acetal | 3,4,5,6-TETRAHYDRO-2H-[1,2]BIPYRIDINYL-3-CARBOXYLICACID | J-009864 |

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

• Pubchem Sid: 488182114
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182114
• Sorrisos canónicos: CSCSC
• IUPAC Name: bis(methylsulfanyl)methane
• InChIKey: LOCDPORVFVOGCR-UHFFFAOYSA-N
• INCHI: 1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3
• SMILES isoméricas: CSCSC
• WGK Alemanha: 3
• Peso molecular: 108.23
• Beilstein: 1731143
• Reaxy-Rn: 1731143
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1731143&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioacetals
      • Subclass Dithioacetals

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioacetals
• Subclass: Dithioacetals
• Intermediate Tree Nodes: Not available
• Direct Parent: Dithioacetals
• Alternative Parents: Sulfenyl compounds Dialkylthioethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thioacetal - Dialkylthioether - Sulfenyl compound - Thioether - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dithioacetals. These are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.
• 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

Propriedades químicas e físicas

• Índice de refração: 1.534
• Ponto de inflamação (°F): 107.6 °F
• Ponto de inflamação (°C): 42 °C
• Ponto de ebulição (°C): 147℃
• Peso molecular: 108.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 108.007 Da
• Monoisotopic Mass: 108.007 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 12.400
• 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

Referências

1. Pei Yu, Yini Yang, Jinyuan Sun, Xiao Jia, Chang Zheng, Qi Zhou, Fenghong Huang.  (2021)  Identification of volatile sulfur-containing compounds and the precursor of dimethyl sulfide in cold-pressed rapeseed oil by GC–SCD and UPLC–MS/MS.  FOOD CHEMISTRY,      [PMID:34399272] [10.1016/j.foodchem.2021.130741]

2. Xin Yao, Yangyang Li, Jun Tang, Jieyao Yu, Yanyan Zhang, Xiaochun Wan, Guoyu Zhang, Xiaoting Zhai.  (2024)  Characterization of cooked off-flavor volatile sulfur-containing compounds in green tea and their thermal inhibition via (−)-epigallocatechin gallate.  FOOD CHEMISTRY,      [PMID:39255697] [10.1016/j.foodchem.2024.141143]

Perguntas frequentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1618-26-4, the molecular formula is C3H8S2, and the molecular weight is 108.23 g/mol. InChIKey LOCDPORVFVOGCR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.