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5-((2-CHLOROBENZYL)THIO)-1,3,4-THIADIAZOL-2-YL HYDROSULFIDE , CAS No.345991-75-5
Discover 5-((2-CHLOROBENZYL)THIO)-1,3,4-THIADIAZOL-2-YL HYDROSULFIDE by Aladdin Scientific in for only $327.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
345991-75-5 | 5-(2-Chlorobenzylthio)-2-mercapto-1,3,4-thiadiazole | 5-((2-Chlorobenzyl)thio)-1,3,4-thiadiazole-2-thiol | 5-[(2-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione | 5-((2-chlorobenzyl)thio)-1,3,4-thiadiazol-2-yl hydrosulfide | SCHEMBL12768259
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Thioethers
Subclass
Aryl thioethers
Intermediate Tree Nodes
Not available
Direct Parent
Aryl thioethers
Alternative Parents
Chlorobenzenes Alkylarylthioethers Aryl chlorides Thiadiazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Aryl thioether - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiadiazole - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen 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.
Names and Identifiers
IUPAC Name
5-[(2-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
INCHI
InChI=1S/C9H7ClN2S3/c10-7-4-2-1-3-6(7)5-14-9-12-11-8(13)15-9/h1-4H,5H2,(H,11,13)
InChIKey
BFPAFAVRAFFYQK-UHFFFAOYSA-N
Smiles
C1=CC=C(C(=C1)CSC2=NNC(=S)S2)Cl
Isomeric SMILES
C1=CC=C(C(=C1)CSC2=NNC(=S)S2)Cl
PubChem CID
716710
Molecular Weight
274.815
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
274.800 g/mol
XLogP3
4.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
273.946 Da
Monoisotopic Mass
273.946 Da
Topological Polar Surface Area
107.000 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
283.000
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
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