Methidathion solution - analytical standard, 1mg/ml in methanol , CAS No.950-37-8

CAS: 950-37-8 Cat. No.: M114811 Molecular Weight: 302.33 EC Number: 213-449-4 PubChem CID: 13709

GRADE & PURITY Analytical standard, 1mg/ml in methanol

Synonyms

NCGC00163724-02 | Supracide Ulvair | O,O-Dimethyl-S-((2-methoxy-1,3,4(4H)thiodiazol-5-on-4-yl)-methyl)-dithiofosfaat [Dutch] | InChI=1/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 | NCGC00163724-01 | O,O-Dimethyl-S-(2-methoxy-1,3,4-th

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

NCGC00163724-02 | Supracide Ulvair | O, O-Dimethyl-S-((2-methoxy-1, 3, 4(4H)thiodiazol-5-on-4-yl)-methyl)-dithiofosfaat [Dutch] | InChI=1/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14, 11-2)12-3/h4H2, 1-3H3 | NCGC00163724-01 | O, O-Dimethyl-S-(2-methoxy-1, 3, 4-th

Specifications & Purity

analytical standard, 1mg/ml in methanol

Storage

Protected from light, Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: COC1=NN(C(=O)S1)CSP(=S)(OC)OC
• IUPAC Name: 3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one
• InChIKey: MEBQXILRKZHVCX-UHFFFAOYSA-N
• INCHI: 1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3
• Isomeric SMILES: COC1=NN(C(=O)S1)CSP(=S)(OC)OC
• PubChem CID: 13709
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 302.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiadiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,4-thiadiazol-3-yl-organothiophosphates
• Alternative Parents: Alkyl aryl ethers Dithiophosphate S-esters Dithiophosphate O-esters Heteroaromatic compounds Sulfenyl compounds Organothiophosphorus compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3,4-thiadiazol-3-yl-organothiophosphate - Alkyl aryl ether - Dithiophosphate s-ester - Dithiophosphate o-ester - Heteroaromatic compound - Organic dithiophosphate - Azacycle - Sulfenyl compound - Organothiophosphorus compound - Ether - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3,4-thiadiazol-3-yl-organothiophosphates. These are aromatic heterocyclic compounds containing a 1,3,4-thiadiazole ring, which is substituted at the 2-position with an organothiophosphate group.
• External Descriptors: Organophosphorus insecticides

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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

Caco-2 (12174 Activities)

Explore this target

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

Associated Targets(non-human)

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Flash Point(°C): 100°C
• Melt Point(°C): 39-40°C
• Molecular Weight: 302.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 301.962 Da
• Monoisotopic Mass: 301.962 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 343.000
• 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. Ying Wang, Li Yin, Guangxu Qu, Chung-Hang Leung, Lei Han, Lihua Lu.  (2023)  Highly Active Single-Atom Nanozymes with High-Loading Iridium for Sensitive Detection of Pesticides.  ANALYTICAL CHEMISTRY,      [PMID:37530640] [10.1021/acs.analchem.3c01569]

2. Ying Wang, Fuyan Zhu, Li Yin, Guangxu Qu, Dik-Lung Ma, Chung-Hang Leung, Lihua Lu.  (2022)  Ratiometric fluorescent detection of pesticide based on split aptamer and magnetic separation.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2022.132045]

3. Fenglian Qi, Yunhe Lan, Zihui Meng, Chunxiao Yan, Shuguang Li, Min Xue, Yifei Wang, Lili Qiu, Xuan He, Xueyong Liu.  (2018)  Acetylcholinesterase-functionalized two-dimensional photonic crystals for the detection of organophosphates.  RSC Advances,  8  (51): (29385-29391).  [PMID:35548014] [10.1039/C8RA04953J]

4. Xiaotong Li, Xiaomin Tang, Xiaojie Chen, Baohan Qu, Lihua Lu.  (2018)  Label-free and enzyme-free fluorescent isocarbophos aptasensor based on MWCNTs and G-quadruplex.  TALANTA,      [PMID:30029369] [10.1016/j.talanta.2018.05.092]

5. Ning Yue, Yifan Lai, Jiangjiexing Wu, Qiaochu Zhang, Wei Qi, Rongxin Su.  (2024)  Optimization of metal–organic framework nanozyme activity via histidine modification for simultaneous pesticide detection.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.152630]

6. Dan Zhao, Gang Yu, Miaoxiu Ge, Mingdai Han, Haibing Meng, Wei Xiong, Luhong Wen.  (2024)  Post-modified linker functionalization of metal organic frameworks for high-efficiency adsorption and quantification of trace organophosphorus pesticides in environmental water.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.127470]

7. Menghan Liu, Xiuqi Fan, Zhe Li, Guangyu Li, Tiangang Zhu, Ruyu Zhang, Lihua Lu.  (2025)  Developing long-lifetime luminescent Ir(III) complexes for facile detection of pesticide residue in complex matrices.  ANALYTICA CHIMICA ACTA,      [PMID:41241492] [10.1016/j.aca.2025.344781]