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

Sinónimos

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

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice, FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: CCSC(=O)N1CCCCCC1
• WGK Alemania: 3
• RTECS: CM2625000
• Número ONU: 2902
• Grupo de embalaje: I
• Peso molecular: 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
    • Clase Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

HepG2 (196354 Activities)

Explore this target

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

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

Discover Target: APEX1

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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

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

Discover Target: Nfe2l2

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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.5124
• Punto de inflamación (°C): 100 °C
• Punto de ebullición (°C): 202°C
• Peso molecular: 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

Referencias

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]