5-n-Hexylthio-1,3,4-thiadiazole-2-thiol - ≥95% , CAS No.4858-28-0

CAS: 4858-28-0 Cat. No.: N341760 Molecular Weight: 234.41 EC Number: 676-468-0

GRADE & PURITY ≥95%

Synonyms

5-n-hexylthio-1,3,4-thiadiazole-2-thiol | AKOS025117162 | 2-(Hexylthio)-1,3,4-thiadiazole-5-thiol | 2-N-HEXYLTHIO-1,3,4-THIADIAZOLE-5-THIOL | DTXSID90964086 | 5-(hexylthio)-1,3,4-thiadiazole-2-thiol | MFCD00186165 | 5-(hexylsulfanyl)-1,3,4-thiadiazole-2-t

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

5-n-hexylthio-1, 3, 4-thiadiazole-2-thiol | AKOS025117162 | 2-(Hexylthio)-1, 3, 4-thiadiazole-5-thiol | 2-N-HEXYLTHIO-1, 3, 4-THIADIAZOLE-5-THIOL | DTXSID90964086 | 5-(hexylthio)-1, 3, 4-thiadiazole-2-thiol | MFCD00186165 | 5-(hexylsulfanyl)-1, 3, 4-thiadiazole-2-t

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCCSC1=NNC(=S)S1
• IUPAC Name: 5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione
• InChIKey: PXZAXJQJAWDCKS-UHFFFAOYSA-N
• INCHI: 1S/C8H14N2S3/c1-2-3-4-5-6-12-8-10-9-7(11)13-8/h2-6H2,1H3,(H,9,11)
• Isomeric SMILES: CCCCCCSC1=NNC(=S)S1
• Molecular Weight: 234.41
• Reaxy-Rn: 162686
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=162686&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Thiadiazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Heteroaromatic compound - Thiadiazole - Azole - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

Chemical and Physical Properties

• Molecular Weight: 234.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 234.032 Da
• Monoisotopic Mass: 234.032 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 204.000
• 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