2-(4-Phenoxyphenoxy)ethyl Thiocyanate
PubChem CID
10265208
Structure
Molecular Formula
Synonyms
- 2-(4-Phenoxyphenoxy)ethyl Thiocyanate
- 205381-53-9
- WC-9
- CHEMBL39581
- Anti-Trypanosoma cruzi agent-5
Molecular Weight
271.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-10-25
- Modify:2025-01-04
Chemical Structure Depiction
2-(4-phenoxyphenoxy)ethyl thiocyanate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C15H13NO2S/c16-12-19-11-10-17-13-6-8-15(9-7-13)18-14-4-2-1-3-5-14/h1-9H,10-11H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
YQZHGQYIMXWEHI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C(C=C1)OC2=CC=C(C=C2)OCCSC#N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H13NO2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
205381-53-9
- 4-phenoxyphenoxyethyl thiocyanate
- WC-9 compound
- 2-(4-Phenoxyphenoxy)ethyl Thiocyanate
- 205381-53-9
- WC-9
- CHEMBL39581
- Anti-Trypanosoma cruzi agent-5
- 1-Phenoxy-4-(2-thiocyanato-ethoxy)-benzene
- 4-phenoxyphenoxyethyl thiocyanate
- Thiocyanic acid, 2-(4-phenoxyphenoxy)ethyl ester
- 4e9u
- RWY
- SCHEMBL24858991
- DTXSID60437616
- GLXC-04714
- BDBM50388397
- AKOS040745590
- HY-116004
- CS-0063435
- Q27465162
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
271.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
271.06669983 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
271.06669983 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
67.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
288
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=YQZHGQYIMXWEHI-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- EPA DSSTox2-(4-phenoxyphenoxy)ethyl thiocyanatehttps://comptox.epa.gov/dashboard/DTXSID60437616CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- SpectraBase4-Phenoxyphenoxyethyl thiocyanatehttps://spectrabase.com/spectrum/1cSzGznBvZC
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata2-(4-phenoxyphenoxy)ethyl thiocyanatehttps://www.wikidata.org/wiki/Q27465162
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html4-phenoxyphenoxyethyl thiocyanatehttps://www.ncbi.nlm.nih.gov/mesh/67111921
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 478511003https://pubchem.ncbi.nlm.nih.gov/substance/478511003
CONTENTS