3,5-Dithia-1,7-heptanediol - ≥96% , CAS No.44860-68-6

CAS: 44860-68-6 Cat. No.: D735379 Molecular Weight: 168.28 EC Number: 256-166-1

GRADE & PURITY ≥96%

Synonyms

2,2'-(Methylenebis(sulfanediyl))diethanol | 2,2'-(Methanediyldisulfanediyl)diethanol | EINECS 256-166-1 | DTXSID0044945

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2, 2'-(Methylenebis(sulfanediyl))diethanol | 2, 2'-(Methanediyldisulfanediyl)diethanol | EINECS 256-166-1 | DTXSID0044945

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C(CSCSCCO)O
• IUPAC Name: 2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol
• InChIKey: GAECBAMNQFGJIM-UHFFFAOYSA-N
• INCHI: 1S/C5H12O2S2/c6-1-3-8-5-9-4-2-7/h6-7H,1-5H2
• Isomeric SMILES: C(CSCSCCO)O
• Alternate CAS: 44860-68-6
• NSC Number: 2875
• MeSH Entry Terms: bis(2-hydroxyethylthio)methane
• Molecular Weight: 168.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioacetals
      • Subclass Dithioacetals

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioacetals
• Subclass: Dithioacetals
• Intermediate Tree Nodes: Not available
• Direct Parent: Dithioacetals
• Alternative Parents: Sulfenyl compounds Dialkylthioethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thioacetal - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dithioacetals. These are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.
• 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: 168.300 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 168.028 Da
• Monoisotopic Mass: 168.028 Da
• Topological Polar Surface Area: 91.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 46.200
• 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