3-[(3-Amino-3-oxopropyl)dithio]propanamide - ≥97% , CAS No.1002-19-3

CAS: 1002-19-3 Cat. No.: P696050 Molecular Weight: 208.30 EC Number: 800-187-6

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(CSSCCC(=O)N)C(=O)N
• IUPAC Name: 3-[(3-amino-3-oxopropyl)disulfanyl]propanamide
• InChIKey: GJXCLGKEGAGUQC-UHFFFAOYSA-N
• INCHI: 1S/C6H12N2O2S2/c7-5(9)1-3-11-12-4-2-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)
• Isomeric SMILES: C(CSSCCC(=O)N)C(=O)N
• Molecular Weight: 208.30

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Primary carboxylic acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: Primary carboxylic acid amides
• Alternative Parents: Dialkyldisulfides Sulfenyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyldisulfide - Primary carboxylic acid amide - Organic disulfide - Sulfenyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as primary carboxylic acid amides. These are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
• 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): 526.0±35.0 °C at 760 mmHg
• Melt Point(°C): 178-180 °C
• Molecular Weight: 208.300 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 208.034 Da
• Monoisotopic Mass: 208.034 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 146.000
• 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