S-Propyl propane-1-sulfonothioate - ≥98% , CAS No.1113-13-9

CAS: 1113-13-9 Cat. No.: S697947 Molecular Weight: 182.3 EC Number: 638-999-6 PubChem CID: 529388

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

• ALogP: 1.8

Names and Identifiers

• Canonical Smiles: CCCSS(=O)(=O)CCC
• IUPAC Name: 1-propylsulfonylsulfanylpropane
• InChIKey: OUIASSQOLAEHIR-UHFFFAOYSA-N
• INCHI: 1S/C6H14O2S2/c1-3-5-9-10(7,8)6-4-2/h3-6H2,1-2H3
• Isomeric SMILES: CCCSS(=O)(=O)CCC
• PubChem CID: 529388
• Molecular Weight: 182.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Sulfonyls

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Sulfonyls
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonyls
• Alternative Parents: Sulfenyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfonyl - Sulfenyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfonyls. These are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H).
• 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: 182.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 182.044 Da
• Monoisotopic Mass: 182.044 Da
• Topological Polar Surface Area: 67.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 155.000
• 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