2-Oxopropanethioamide , CAS No.31787-50-5

CAS: 31787-50-5 Cat. No.: O1050842 Numero EC: 969-922-7 PubChem CID: 20765237

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: CC(=O)C(=S)N
• IUPAC Name: 2-oxopropanethioamide
• InChIKey: CUDPUYMADCMXBY-UHFFFAOYSA-N
• INCHI: 1S/C3H5NOS/c1-2(5)3(4)6/h1H3,(H2,4,6)
• Isomeri SMILES: CC(=O)C(=S)N
• PubChem CID: 20765237

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioamides

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioamides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioamides
• Alternative Parents: Ketones Thiocarboxylic acid amides Thiocarbonyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thioamide - Ketone - Thiocarboxylic acid amide - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Thiocarbonyl group - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 103.150 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 103.009 Da
• Monoisotopic Mass: 103.009 Da
• Topological Polar Surface Area: 75.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 88.800
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

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

The CAS Number is 31787-50-5. InChIKey CUDPUYMADCMXBY-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.