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3-(4-Fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione , CAS No.872207-12-0

3-(4-Fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione , CAS No.872207-12-0

Name: 3-(4-Fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione , CAS No.872207-12-0
Brand: Aladdin Scientific
SKU: F965545
Availability: InStock

CAS: 872207-12-0 Cat. No.: F965545 Molecular Weight: 277.36 PubChem CID: 2151521

COA

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AVAILABLE TO ORDER

Storage

Room temperature

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles	CN1CCC2(CC1)NC(=S)C(=N2)C3=CC=C(C=C3)F
IUPAC Name	3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
InChIKey	VAGKDDNUHCEWEH-UHFFFAOYSA-N
INCHI	1S/C14H16FN3S/c1-18-8-6-14(7-9-18)16-12(13(19)17-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,17,19)
Isomeric SMILES	CN1CCC2(CC1)NC(=S)C(=N2)C3=CC=C(C=C3)F
PubChem CID	2151521
Molecular Weight	277.36

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azaspirodecane derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azaspirodecane derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Azaspirodecane derivatives
Alternative Parents	Fluorobenzenes Piperidines Aryl fluorides Thiolactams Imidazolines Trialkylamines Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Thiocarbonyl compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Azaspirodecane - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Piperidine - 3-imidazoline - Thiolactam - Tertiary aliphatic amine - Ketimine - Tertiary amine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Amine - Hydrocarbon derivative - Organopnictogen compound - Organosulfur compound - Thiocarbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen 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

3D Structure

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	277.360 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	277.105 Da
Monoisotopic Mass	277.105 Da
Topological Polar Surface Area	59.700 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	393.000
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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