1,3-Dimercapto-2-propanol - ≥98% , CAS No.584-04-3

CAS: 584-04-3 Cat. No.: D1040769 EG-Nummer: 209-528-8 PubChem CID: 68505

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: C(C(CS)O)S
• IUPAC Name: 1,3-bis(sulfanyl)propan-2-ol
• InChIKey: WNPSAOYKQQUALV-UHFFFAOYSA-N
• INCHI: 1S/C3H8OS2/c4-3(1-5)2-6/h3-6H,1-2H2
• Isomere SMILES: C(C(CS)O)S
• Alternative CAS-Nummer: 584-04-3
• PubChem CID: 68505
• NSC-Nummer: 20518
• MeSH-Eintrag: 1,3-dimercapto-2-propanol;1,3-DMPP

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Secondary alcohols
• Alternative Parents: Alkylthiols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 124.230 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 124.002 Da
• Monoisotopic Mass: 124.002 Da
• Topological Polar Surface Area: 22.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 28.000
• 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