6-Methylbenzo[d]thiazole-2-thiol - ≥95% , CAS No.2268-79-3

CAS: 2268-79-3 Cat. No.: M588254 Molecular Weight: 181.3

GRADE & PURITY ≥95%

Synonyms

DS-9812 | 6-methyl-3H-1,3-benzothiazole-2-thione | 6-methyl-2-mercaptobenzothiazole | STL301553 | W17074 | 6-methyl-1,3-benzothiazole-2-thiol | 6-Methyl-2-benzothiazolethiol; 6-Methyl-2(3H)-benzothiazolethione;6-Methylbenzo[d]thiazole-2-thiol | 2-mercapto

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DS-9812 | 6-methyl-3H-1, 3-benzothiazole-2-thione | 6-methyl-2-mercaptobenzothiazole | STL301553 | W17074 | 6-methyl-1, 3-benzothiazole-2-thiol | 6-Methyl-2-benzothiazolethiol; 6-Methyl-2(3H)-benzothiazolethione;6-Methylbenzo[d]thiazole-2-thiol | 2-mercapto

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

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: CC1=CC2=C(C=C1)NC(=S)S2
• IUPAC Name: 6-methyl-3H-1,3-benzothiazole-2-thione
• InChIKey: KECHYAFVYLLNCH-UHFFFAOYSA-N
• INCHI: 1S/C8H7NS2/c1-5-2-3-6-7(4-5)11-8(10)9-6/h2-4H,1H3,(H,9,10)
• Isomeric SMILES: CC1=CC2=C(C=C1)NC(=S)S2
• Molecular Weight: 181.3
• Reaxy-Rn: 128409
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128409&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Thiazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 181.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 181.002 Da
• Monoisotopic Mass: 181.002 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 181.000
• 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