Methyl 3-Amino-3-thioxopropanoate - ≥95% , CAS No.689-09-8

CAS: 689-09-8 Cat. No.: M708463 Molecular Weight: 133.17 EC Number: 973-909-1 PubChem CID: 3035269

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: -0.2

Names and Identifiers

• Canonical Smiles: COC(=O)CC(=S)N
• IUPAC Name: methyl 3-amino-3-sulfanylidenepropanoate
• InChIKey: DVXKSWIBOSXJRV-UHFFFAOYSA-N
• INCHI: 1S/C4H7NO2S/c1-7-4(6)2-3(5)8/h2H2,1H3,(H2,5,8)
• Isomeric SMILES: COC(=O)CC(=S)N
• PubChem CID: 3035269
• Molecular Weight: 133.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioamides

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioamides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioamides
• Alternative Parents: Methyl esters Thiocarboxylic acid amides Monocarboxylic acids and derivatives Thiocarbonyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Thioamide - Carboxylic acid ester - Thiocarboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Thiocarbonyl group - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thioamides. These are organic compounds containing the functional group with the general structure R-CS-NR'R, where R, R', and R are organic groups.
• 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: 133.170 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 133.02 Da
• Monoisotopic Mass: 133.02 Da
• Topological Polar Surface Area: 84.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 113.000
• 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