O-ethyl thiocarbamate - ≥95% , CAS No.625-57-0

CAS: 625-57-0 Cat. No.: O708445 Molecular Weight: 105.16 EC Number: 804-104-4 PubChem CID: 3032339

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

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%

Product Properties

• ALogP: 0.5

Names and Identifiers

• Canonical Smiles: CCOC(=S)N
• IUPAC Name: O-ethyl carbamothioate
• InChIKey: PWZUZQNZVZKCBI-UHFFFAOYSA-N
• INCHI: 1S/C3H7NOS/c1-2-5-3(4)6/h2H2,1H3,(H2,4,6)
• Isomeric SMILES: CCOC(=S)N
• PubChem CID: 3032339
• Molecular Weight: 105.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thiocarbonyl compounds
      • Subclass Thiocarbamic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thiocarbonyl compounds
• Subclass: Thiocarbamic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiocarbamic acid esters
• Alternative Parents: Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thiocarbamic acid ester - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thiocarbamic acid esters. These are organic compounds containing a functional group with the general structure R1OC(=S)N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl).
• 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: 105.160 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 105.025 Da
• Monoisotopic Mass: 105.025 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 54.800
• 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