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6-Iodo-2-mercaptobenzothiazole - 98%, high purity , CAS No.54420-94-9
Basic Description
Synonyms
54420-94-9 | 6-Iodobenzo[d]thiazole-2(3H)-thione | 6-IODO-2-MERCAPTOBENZOTHIAZOLE | 6-iodo-3H-1,3-benzothiazole-2-thione | 6-Iodobenzo[d]thiazole-2-thiol | C7H4INS2 | SCHEMBL1094500 | DTXSID20514699 | IGDQXUDOZWGHCX-UHFFFAOYSA-N | MFCD02671016 | AKOS015854012 | AKOS016014959 | 6
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzothiazoles
Alternative Parents
Benzenoids Aryl iodides Thiazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1,3-benzothiazole - Aryl halide - Aryl iodide - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Azacycle - Organosulfur compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
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
6-iodo-3H-1,3-benzothiazole-2-thione
INCHI
InChI=1S/C7H4INS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKey
IGDQXUDOZWGHCX-UHFFFAOYSA-N
Smiles
C1=CC2=C(C=C1I)SC(=S)N2
Isomeric SMILES
C1=CC2=C(C=C1I)SC(=S)N2
Molecular Weight
293.1
Reaxy-Rn
135534
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=135534&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
293.200 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
292.883 Da
Monoisotopic Mass
292.883 Da
Topological Polar Surface Area
69.400 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
185.000
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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