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1-(4-Ethoxyphenyl)-5-mercapto-1H-tetrazole - 98%, high purity , CAS No.15182-68-0
Basic Description
Synonyms
1-(4-ETHOXYPHENYL)-1,4-DIHYDRO-5H-1,2,3,4-TETRAAZOLE-5-THIONE | DTXSID70357417 | 1-(4-Ethoxyphenyl)-1H-tetrazole-5-thiol | J-008851 | SCHEMBL8710433 | SY053565 | AKOS000268204 | SCHEMBL3418827 | STL264528 | 1-(4-ethoxyphenyl)-2H-tetrazole-5-thione | 1-(4-
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Tetrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenyltetrazoles and derivatives
Alternative Parents
Phenoxy compounds Phenol ethers Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyltetrazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
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
504760272
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504760272
IUPAC Name
1-(4-ethoxyphenyl)-2H-tetrazole-5-thione
INCHI
InChI=1S/C9H10N4OS/c1-2-14-8-5-3-7(4-6-8)13-9(15)10-11-12-13/h3-6H,2H2,1H3,(H,10,12,15)
InChIKey
ASFXKDBHBVHSLT-UHFFFAOYSA-N
Smiles
CCOC1=CC=C(C=C1)N2C(=S)N=NN2
Isomeric SMILES
CCOC1=CC=C(C=C1)N2C(=S)N=NN2
Molecular Weight
222.27
Beilstein
27(5)13,99
Reaxy-Rn
63224145
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=63224145&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Slightly soluble in water
Melt Point(°C)
160°C(lit.)
Molecular Weight
222.270 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
222.058 Da
Monoisotopic Mass
222.058 Da
Topological Polar Surface Area
81.300 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
263.000
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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