Ethyl [(ethoxycarbonyl)sulphanyl]acetate - ≥95% , CAS No.52790-15-5

CAS: 52790-15-5 Cat. No.: E358685 Molecular Weight: 192.24

GRADE & PURITY ≥95%

Synonyms

Ethyl [(ethoxycarbonyl)sulfanyl]acetate | Ethyl [(ethoxycarbonyl)sulphanyl]acetate | Ethyl 2-((ethoxycarbonyl)thio)acetate | MFCD00662532 | FT-0698535 | Ethyl [(Ethoxycarbonyl)thio]acetate | SCHEMBL18113081 | AKOS005199198 | DTXSID90383970 | Ethyl 2-[(eth

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Ethyl [(ethoxycarbonyl)sulfanyl]acetate | Ethyl [(ethoxycarbonyl)sulphanyl]acetate | Ethyl 2-((ethoxycarbonyl)thio)acetate | MFCD00662532 | FT-0698535 | Ethyl [(Ethoxycarbonyl)thio]acetate | SCHEMBL18113081 | AKOS005199198 | DTXSID90383970 | Ethyl 2-[(eth

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504762182
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762182
• Canonical Smiles: CCOC(=O)CSC(=O)OCC
• IUPAC Name: ethyl 2-ethoxycarbonylsulfanylacetate
• InChIKey: YZAKTJAACUTISQ-UHFFFAOYSA-N
• INCHI: 1S/C7H12O4S/c1-3-10-6(8)5-12-7(9)11-4-2/h3-5H2,1-2H3
• Isomeric SMILES: CCOC(=O)CSC(=O)OCC
• Molecular Weight: 192.24
• Reaxy-Rn: 3604119
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3604119&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioacetals
      • Subclass Monothioacetals

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioacetals
• Subclass: Monothioacetals
• Intermediate Tree Nodes: Not available
• Direct Parent: Monothioacetals
• Alternative Parents: Organic thiocarbonic acid derivatives Organic carbonic acids and derivatives Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monothioacetal - Thiocarbonic acid derivative - Carbonic acid derivative - Carboxylic acid ester - Sulfenyl compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as monothioacetals. These are compounds containing a monothioacetal functional group with the general structure R2C(OR')(SR').
• 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

• Boil Point(°C): 244.2° C at 760 mmHg (Predicted)
• Molecular Weight: 192.240 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 192.046 Da
• Monoisotopic Mass: 192.046 Da
• Topological Polar Surface Area: 77.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 157.000
• 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