Propanethioic acid - ≥95% , CAS No.1892-31-5

CAS: 1892-31-5 Cat. No.: P1058083 分子式: C₃H₆OS 分子量: 90.150 EC番号: 217-577-1

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCC(=O)S
• IUPAC Name: propanethioic S-acid
• InChIKey: KOODSCBKXPPKHE-UHFFFAOYSA-N
• INCHI: 1S/C3H6OS/c1-2-3(4)5/h2H2,1H3,(H,4,5)
• 分子量: 90.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carbothioic S-acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carbothioic S-acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbothioic S-acids
• Alternative Parents: Carbodithioic acids Thiocarboxylic acids and derivatives Carboxylic acids and derivatives Alkylthiols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbothioic s-acid - Carbodithioic acid - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as carbothioic s-acids. These are organic acids with the general formula RCS-OH (R=H, organic group).
• 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

化学的性質と物理的性質

• 分子量: 90.150 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 90.0139 Da
• Monoisotopic Mass: 90.0139 Da
• Topological Polar Surface Area: 18.100 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 42.200
• 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