The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser.
For the best experience on our site, be sure to turn on Javascript in your browser.
This is a demo store. No orders will be fulfilled.
We use cookies to keep things working smoothly and to improve your experience.
Choose what’s okay for you below. See our Cookie Policy .
Accept Cookies
3-Methylbenzothiazole-2-thione - 97%, high purity , CAS No.2254-94-6
Basic Description
Synonyms
2254-94-6 | N-Methylbenzothiazole-2-thione | 3-Methylbenzo[d]thiazole-2(3H)-thione | 3-Methylbenzothiazole-2-thione | 2(3H)-Benzothiazolethione, 3-methyl- | 3-methyl-1,3-benzothiazole-2-thione | N-Methylbenzothiazoline-2-thione | 2-Benzothiazolinethione, 3-methyl- | 3-Me
Specifications & Purity
≥97%
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 Thiazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen 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.
Names and Identifiers
Pubchem Sid
488185069
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488185069
IUPAC Name
3-methyl-1,3-benzothiazole-2-thione
INCHI
InChI=1S/C8H7NS2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
InChIKey
IRNRNPNZAKHEAW-UHFFFAOYSA-N
Smiles
CN1C2=CC=CC=C2SC1=S
Isomeric SMILES
CN1C2=CC=CC=C2SC1=S
WGK Germany
3
RTECS
DL7000400
Molecular Weight
181.28
Reaxy-Rn
131396
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=131396&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
88-91°C
Molecular Weight
181.300 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
181.002 Da
Monoisotopic Mass
181.002 Da
Topological Polar Surface Area
60.600 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
Solution Calculators
Molarity Calculator
Determine the necessary mass, volume, or concentration for preparing a solution.
Dilution Calculator
Determine the dilution needed to prepare a stock solution.
Reconstitution Calculator
Shall we send you a message when we have discounts available?
Remind me later
Allow
Thank you! Please check your email inbox to confirm.
Oops! Notifications are disabled.
K2204587