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2-Mercapto-5-trifluoromethoxybenzothiazole - 98%, high purity , CAS No.155559-82-3
Discover 2-Mercapto-5-trifluoromethoxybenzothiazole by Aladdin Scientific in 98% for only $2,545.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
155559-82-3 | 2-MERCAPTO-5-TRIFLUOROMETHOXYBENZOTHIAZOLE | 5-(Trifluoromethoxy)benzo[d]thiazole-2-thiol | 5-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione | 5-(Trifluoromethoxy)benzo[d]thiazole-2(3H)-thione | C8H4F3NOS2 | 2(3H)-Benzothiazolethione, 5-(trifluorometh
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
Phenol ethers Thiazoles Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organosulfur compounds Organooxygen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1,3-benzothiazole - Phenol ether - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Trihalomethane - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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
5-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione
INCHI
InChI=1S/C8H4F3NOS2/c9-8(10,11)13-4-1-2-6-5(3-4)12-7(14)15-6/h1-3H,(H,12,14)
InChIKey
FDHNATDQODTQBI-UHFFFAOYSA-N
Smiles
C1=CC2=C(C=C1OC(F)(F)F)NC(=S)S2
Isomeric SMILES
C1=CC2=C(C=C1OC(F)(F)F)NC(=S)S2
PubChem CID
19384269
Molecular Weight
251.2
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
251.300 g/mol
XLogP3
3.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
1
Exact Mass
250.969 Da
Monoisotopic Mass
250.969 Da
Topological Polar Surface Area
78.700 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
271.000
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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