1,3-Propanedithiol - ≥98% , CAS No.109-80-8

CAS: 109-80-8 Cat. No.: P100845 Molecular Weight: 108.23 Beilstein Registry Number: 1071197 EC Number: 203-706-9

GRADE & PURITY ≥98%

Synonyms

Dithiotrimethyleneglycol | Q4545685 | SY011314 | FEMA No. 3588 | 1,3-propanedithiole | F20376 | P0763 | MFCD00004904 | 1,3-Propanedithiol, 99% | NDR-132 | 1,3-TRIMETHYLENEDITHIOL | DTXSID0059376 | 1,3 propane dithiol | 1,3 propanedithiol | AKOS009031264 |

Storage

Room temperature

Shipped In

Normal

Overview

1,3-Propanedithiol is used for the protection of aldehydes and ketones via their reversible formation of dithianes. It is a dithiol used in self-assembled monolayers (SAMs).

1,3-Propanedithiol is used as a reagent in the preparation of thioketals and thioacetals. It acts as a flavoring agent. It is used as a precursor in the synthesis of cyclic dithioacetal (1,3-dithiane) derivatives of carbonyl compounds. It is involved in the preparation of diiron propanedithiolate hexacarbonyl by reacting reaction with triiron dodecacarbonyl. Further, it is used for the protection of aldehydes and ketones through their reversible formation of dithianes. In addition to this, it reacts with metal ions to form chelate rings.

Specifications

Synonyms

Dithiotrimethyleneglycol | Q4545685 | SY011314 | FEMA No. 3588 | 1, 3-propanedithiole | F20376 | P0763 | MFCD00004904 | 1, 3-Propanedithiol, 99% | NDR-132 | 1, 3-TRIMETHYLENEDITHIOL | DTXSID0059376 | 1, 3 propane dithiol | 1, 3 propanedithiol | AKOS009031264 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(CS)CS
• IUPAC Name: propane-1,3-dithiol
• InChIKey: ZJLMKPKYJBQJNH-UHFFFAOYSA-N
• INCHI: 1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
• Isomeric SMILES: C(CS)CS
• WGK Germany: 3
• RTECS: TZ2585500
• UN Number: 3336
• Packing Group: I
• Molecular Weight: 108.23
• Beilstein: 1071197
• Reaxy-Rn: 1071197
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1071197&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thiols
      • Subclass Alkylthiols

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thiols
• Subclass: Alkylthiols
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkylthiols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkylthiol - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
• External Descriptors: dithiol

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

• Solubility: Slightly soluble in water. Miscible with alcohol, ether, chloroform, etherMiscible with alcohol, ether, chloroform and ether. Slightly miscible with water.
• Refractive Index: 1.538-1.542
• Flash Point(°F): 141.8 °F
• Flash Point(°C): 58℃
• Boil Point(°C): 169°C
• Melt Point(°C): -79°C
• Molecular Weight: 108.230 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 108.007 Da
• Monoisotopic Mass: 108.007 Da
• Topological Polar Surface Area: 2.000 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 12.400
• 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

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