Molinate - analytical standard , CAS No.2212-67-1

CAS: 2212-67-1 Cat. No.: M114619 Formula: C₉H₁₇NOS Peso molecolare: 187.3 Beilstein Registry Number: 1239196 Numero EC: 218-661-0

GRADE & PURITY Analytical standard

Synonyms

MOLINATE|2212-67-1|Ordram|S-Ethyl azepane-1-carbothioate|Jalan|Yalan|Yulan|Higalnate|Molmate|Hydram|Felan|S-Ethyl hexahydro-1H-azepine-1-carbothioate|Ethyl 1-hexamethyleneiminecarbothiolate|S-Ethyl N,N-hexamethylenethiocarbamate|S-Ethyl hexahydroazepine-1

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Specifications

Sinonimi

MOLINATE | 2212-67-1 | Ordram | S-Ethyl azepane-1-carbothioate | Jalan | Yalan | Yulan | Higalnate | Molmate | Hydram | Felan | S-Ethyl hexahydro-1H-azepine-1-carbothioate | Ethyl 1-hexamethyleneiminecarbothiolate | S-Ethyl N,N-hexamethylenethiocarbamate | S-Ethyl hexahydroazepine-1

Specifiche e purezza

analytical standard

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice,FedEx DG Service

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Standard analitico

Nomi e identificatori

• Pubchem Sid: 528774448
• Sorrisi canonici: CCSC(=O)N1CCCCCC1
• IUPAC Name: S-ethyl azepane-1-carbothioate
• InChIKey: DEDOPGXGGQYYMW-UHFFFAOYSA-N
• INCHI: 1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
• Isomeri SMILES: CCSC(=O)N1CCCCCC1
• WGK Germania: 3
• RTECS: CM2625000
• Numero UN: 2902
• Gruppo di imballaggio: I
• Peso molecolare: 187.3
• Beilstein: 1239196
• Reaxy-Rn: 1239196
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1239196&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Thiocarbamic acid derivatives Organic carbonic acids and derivatives Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azepane - Thiocarbamic acid derivative - Carbonic acid derivative - Azacycle - Sulfenyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
• External Descriptors: Thiocarbamate herbicides

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

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AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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HepG2 (196354 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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Obiettivi associati (non umani)

Plasmodium falciparum (966862 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.5124
• Punto di infiammabilità (°C): 100 °C
• Punto di ebollizione (°C): 202°C
• Peso molecolare: 187.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 187.103 Da
• Monoisotopic Mass: 187.103 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 141.000
• 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

Riferimenti

1. Manman Qin, Leting Wang, Kaixin Xu, Zhehao Liang, Chao Zhong, Yanfei Xie, Dan Shan, Jun Yu, Jiang Wang, Hao Fan.  (2025)  Rapid identification of high-viscosity rice soup quality using neutral desorption extractive electrospray ionization mass spectrometry.  Analytical Methods,      [PMID:40758120] [10.1039/D5AY00420A]