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5-[(4-Chlorophenylthio)methyl]tetrazole - >90%, high purity , CAS No.18527-31-6
Basic Description
Synonyms
18527-31-6 | 5-(4-Chlorophenylthiomethyl)Tetrazole | 5-[(4-chlorophenyl)sulfanylmethyl]-2H-tetrazole | 5-{[(4-chlorophenyl)sulfanyl]methyl}-1H-1,2,3,4-tetrazole | 5-[[(4-chlorophenyl)thio]methyl]-2H-tetrazole | 5-((4-chlorophenylthio)methyl)-1H-tetrazole | 5-[(4-chlo
Specifications & Purity
≥90%
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
Thiophenol ethers Chlorobenzenes Alkylarylthioethers Aryl chlorides Tetrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Thiophenol ether - Aryl thioether - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Azole - Tetrazole - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - 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.
Names and Identifiers
IUPAC Name
5-[(4-chlorophenyl)sulfanylmethyl]-2H-tetrazole
INCHI
InChI=1S/C8H7ClN4S/c9-6-1-3-7(4-2-6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
InChIKey
CHUZWYSHNLSTHB-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1SCC2=NNN=N2)Cl
Isomeric SMILES
C1=CC(=CC=C1SCC2=NNN=N2)Cl
Molecular Weight
226.69
Reaxy-Rn
44332584
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44332584&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
226.690 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
226.008 Da
Monoisotopic Mass
226.008 Da
Topological Polar Surface Area
79.800 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
175.000
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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