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3-(Methylthio)-6，7-dihydrobenzo[c]thiophen-4(5H)-one - ≥95%, high purity , CAS No.168279-57-0

COA

Grade & Purity:

≥95%

Cas Number: 168279-57-0
Molecular Weight: 198.3
PubChem CID: 10330372

In stock

Item Number

D710668

Grouped product items
SKU	Size	Availability	Price
D710668-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$91.90
D710668-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$227.90
D710668-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$791.90
D710668-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,087.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organosulfur compounds
  - Class Thioethers
    - Subclass Aryl thioethers

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Thioethers
Subclass	Aryl thioethers
Intermediate Tree Nodes	Not available
Direct Parent	Aryl thioethers
Alternative Parents	Aryl alkyl ketones Alkylarylthioethers Vinylogous thioesters Thiophenes Heteroaromatic compounds Sulfenyl compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Aryl thioether - Aryl alkyl ketone - Aryl ketone - Alkylarylthioether - Vinylogous thioester - Heteroaromatic compound - Thiophene - Ketone - Organoheterocyclic compound - Sulfenyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
External Descriptors	Not available
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. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Discover Target: ADORA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
INCHI	InChI=1S/C9H10OS2/c1-11-9-8-6(5-12-9)3-2-4-7(8)10/h5H,2-4H2,1H3
InChIKey	HXBFYPGUFUUNLO-UHFFFAOYSA-N
Smiles	CSC1=C2C(=CS1)CCCC2=O
Isomeric SMILES	CSC1=C2C(=CS1)CCCC2=O
Alternate CAS	168279-57-0
PubChem CID	10330372
Molecular Weight	198.3

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	198.300 g/mol
XLogP3	2.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	198.017 Da
Monoisotopic Mass	198.017 Da
Topological Polar Surface Area	70.600 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	193.000
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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