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(1,1-Dioxidotetrahydro-3-thienyl)acetic acid - 95%, high purity , CAS No.4785-66-4

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(1,1-Dioxidotetrahydro-3-thienyl)acetic acid - 95%, high purity , CAS No.4785-66-4

COA

Grade & Purity:

≥95%

Cas Number: 4785-66-4
Molecular Weight: 178.2
PubChem CID: 654641

In stock

Item Number

D184696

Grouped product items
SKU	Size	Availability	Price	Qty
D184696-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,299.90
D184696-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,349.90

Basic Description

Synonyms	4785-66-4 \| 2-(1,1-Dioxidotetrahydrothiophen-3-yl)acetic acid \| (1,1-dioxidotetrahydro-3-thienyl)acetic acid \| 2-(1,1-dioxothiolan-3-yl)acetic acid \| (1,1-dioxidotetrahydrothien-3-yl)acetic acid \| (1,1-Dioxo-tetrahydro-1lambda6-thiophen-3-yl)-acetic acid \| MFCD0004
Specifications & Purity	≥95%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Thiolanes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Thiolanes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Thiolanes
Alternative Parents	Sulfones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Thiolane - Sulfone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
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)

HepG2 (196354 Activities)

Explore this target

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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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	2-(1,1-dioxothiolan-3-yl)acetic acid
INCHI	InChI=1S/C6H10O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h5H,1-4H2,(H,7,8)
InChIKey	BWWAVFYRWZYKFE-UHFFFAOYSA-N
Smiles	C1CS(=O)(=O)CC1CC(=O)O
Isomeric SMILES	C1CS(=O)(=O)CC1CC(=O)O
Molecular Weight	178.2
Reaxy-Rn	1240998
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1240998&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	178.210 g/mol
XLogP3	-0.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	178.03 Da
Monoisotopic Mass	178.03 Da
Topological Polar Surface Area	79.800 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	248.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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