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2-(Methylthio)-beta-naphthothiazole - ≥98.0%(GC), high purity , CAS No.51769-43-8
Basic Description
Synonyms
M1827 | Naphtho(1,2-d)thiazole, 2-(methylthio)- | MFCD00600616 | FT-0640023 | 2-(Methylthio)naphtho[1,2-d]thiazole | A828763 | 2-methylsulfanylbenzo[e][1,3]benzothiazole | 2-Methylmercaptonaphtho(1,2-d)thiazole | 2-(Methylthio)-b-naphthylthiazole | naphth
Specifications & Purity
≥98%(GC)
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Naphthothiazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Naphthothiazoles
Alternative Parents
Naphthalenes Benzothiazoles Alkylarylthioethers Thiazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Naphthothiazole - Naphthalene - 1,3-benzothiazole - Aryl thioether - Alkylarylthioether - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Thioether - Sulfenyl compound - Azacycle - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as naphthothiazoles. These are polycyclic aromatic compounds containing a thiazole fused to a naphthalene. Thiazole is a 5-membered aromatic ring containing three carbon, one oxygen, and one nitrogen atom. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
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
504756551
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504756551
IUPAC Name
2-methylsulfanylbenzo[e][1,3]benzothiazole
INCHI
InChI=1S/C12H9NS2/c1-14-12-13-11-9-5-3-2-4-8(9)6-7-10(11)15-12/h2-7H,1H3
InChIKey
NCJSBVUUUHBCQS-UHFFFAOYSA-N
Smiles
CSC1=NC2=C(S1)C=CC3=CC=CC=C32
Isomeric SMILES
CSC1=NC2=C(S1)C=CC3=CC=CC=C32
Molecular Weight
231.33
Beilstein
27(3/4)2029
Reaxy-Rn
171472
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=171472&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in Ethanol,Toluene
Sensitivity
Air sensitive
Boil Point(°C)
248 °C/20 mmHg
Melt Point(°C)
64 °C
Molecular Weight
231.300 g/mol
XLogP3
4.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
231.018 Da
Monoisotopic Mass
231.018 Da
Topological Polar Surface Area
66.400 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
234.000
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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F2303178