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6-Chlorothiochroman-4-one - 97%, high purity , CAS No.13735-12-1
Basic Description
Synonyms
BDBM50463159 | 6-chloro-2,3-dihydro-4H-1-benzothiopyran-4-one | 6-chloro-2,3-dihydrothiochromen-4-one | 6-chloranyl-2,3-dihydrothiochromen-4-one | 6-Chlorothiochroman-4-one, 97% | HMS562J17 | 6-Chloro-thiochroman-4-one | 6-Chlorothiochroman-4-one | EN300-
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Thiochromanes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Thiochromanes
Alternative Parents
1-benzothiopyrans Aryl alkyl ketones Alkylarylthioethers Vinylogous thioesters Thiopyrans Benzenoids Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Thiochromane - 1-benzothiopyran - Benzothiopyran - Aryl thioether - Aryl alkyl ketone - Aryl ketone - Alkylarylthioether - Aryl chloride - Aryl halide - Vinylogous thioester - Benzenoid - Thiopyran - Ketone - Thioether - Organic oxygen compound - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane moiety.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488189006
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488189006
IUPAC Name
6-chloro-2,3-dihydrothiochromen-4-one
INCHI
InChI=1S/C9H7ClOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
InChIKey
OKHUUKHZUNKSQA-UHFFFAOYSA-N
Smiles
C1CSC2=C(C1=O)C=C(C=C2)Cl
Isomeric SMILES
C1CSC2=C(C1=O)C=C(C=C2)Cl
WGK Germany
3
Molecular Weight
198.67
Reaxy-Rn
124621
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124621&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
65-71 °C
Molecular Weight
198.670 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
197.991 Da
Monoisotopic Mass
197.991 Da
Topological Polar Surface Area
42.400 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
195.000
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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I2109176