3-Allylrhodanine - ≥98%(GC) , CAS No.1457-47-2

CAS: 1457-47-2 Cat. No.: A151200 Molecular Weight: 173.25 EC Number: 215-941-4

GRADE & PURITY ≥98%(GC)

Synonyms

Cyanox STDP | FT-0614897 | DTXSID60163140 | BBL023052 | 4-Thiazolidinone, 3-(2-propen-1-yl)-2-thioxo- | 3-allyl-2-thioxo-thiazolidin-4-one | 3-Allyl-2-thioxothiazolidin-4-one | 3-Allylrhodanine, 99% | NSC-43395 | SCHEMBL181568 | 3-(prop-2-en-1-yl)-2-sulfa

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Cyanox STDP | FT-0614897 | DTXSID60163140 | BBL023052 | 4-Thiazolidinone, 3-(2-propen-1-yl)-2-thioxo- | 3-allyl-2-thioxo-thiazolidin-4-one | 3-Allyl-2-thioxothiazolidin-4-one | 3-Allylrhodanine, 99% | NSC-43395 | SCHEMBL181568 | 3-(prop-2-en-1-yl)-2-sulfa

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488184812
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184812
• Canonical Smiles: C=CCN1C(=O)CSC1=S
• IUPAC Name: 3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• InChIKey: GYGUTBCTEJBRAN-UHFFFAOYSA-N
• INCHI: 1S/C6H7NOS2/c1-2-3-7-5(8)4-10-6(7)9/h2H,1,3-4H2
• Isomeric SMILES: C=CCN1C(=O)CSC1=S
• Molecular Weight: 173.25
• Reaxy-Rn: 120965
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=120965&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Thiazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Thiazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolidinethiones
• Alternative Parents: Cyclic dithiocarbamic acid esters Carboxylic acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiazolidinethione - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolidinethiones. These are heterocyclic compounds containing a thiazolidinethione ring which bears one thioketone group.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Boil Point(°C): 139 °C/6 mmHg
• Melt Point(°C): 46.0to49.0℃
• Molecular Weight: 173.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 172.997 Da
• Monoisotopic Mass: 172.997 Da
• Topological Polar Surface Area: 77.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 190.000
• 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

References

1. Xiaocui Yin, Penghui Shao, Lin Ding, Yu Xi, Kai Zhang, Liming Yang, Hui Shi, Xubiao Luo.  (2019)  Protonation of rhodanine polymers for enhancing the capture and recovery of Ag+ from highly acidic wastewater.  Environmental Science-Nano,  6  (11): (3307-3315).  [PMID:] [10.1039/C9EN00833K]

2. Cao Duoling, Zhong Lian, Sun Zhe, Sun Jintong, Mai Huyen Thi Le, Zhang Jinyuan, Zhao Jingjing, Yang Qianguang, Ding Weijie, Kan Zhipeng, Yang Changduk, Li Jing, Lu Shirong.  (2026)  Allylrhodanine-processed all-small-molecule organic solar cell achieves an 18.43% efficiency breakthrough.  Nature Communications,      [PMID:41605949] [10.1038/s41467-026-68924-0]