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2-(thietan-3-ylidene)acetonitrile - 97%, high purity , CAS No.61890-05-9

COA

Grade & Purity:

≥97%

Cas Number: 61890-05-9
Molecular Weight: 111.16
PubChem CID: 12300317

In stock

Item Number

A634231

Grouped product items
SKU	Size	Availability	Price	Qty
A634231-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$193.90
A634231-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$971.90

Basic Description

Synonyms	2-(THIETAN-3-YLIDENE)ACETONITRILE \| 61890-05-9 \| MFCD20486591 \| SCHEMBL14722751 \| AKOS016015797 \| P20538 \| A936134
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Thietanes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Thietanes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Thietanes
Alternative Parents	Nitriles Dialkylthioethers Hydrocarbon derivatives
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Thietane - Dialkylthioether - Thioether - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as thietanes. These are heterocyclic compounds containing a saturated four-member ring with three carbon atoms and one 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

Names and Identifiers

IUPAC Name	2-(thietan-3-ylidene)acetonitrile
INCHI	InChI=1S/C5H5NS/c6-2-1-5-3-7-4-5/h1H,3-4H2
InChIKey	YGQIAWYMABKWPN-UHFFFAOYSA-N
Smiles	C1C(=CC#N)CS1
Isomeric SMILES	C1C(=CC#N)CS1
PubChem CID	12300317
Molecular Weight	111.16

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	111.170 g/mol
XLogP3	0.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	111.014 Da
Monoisotopic Mass	111.014 Da
Topological Polar Surface Area	49.100 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	133.000
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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