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

CAS: 2212-67-1 Cat. No.: M114619 Summenformel: C₉H₁₇NOS Molekulargewicht: 187.3 Beilstein Registry Number: 1239196 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

analytical standard

Storage

Store at 2-8°C

Verschickt in

Wet ice,FedEx DG Service

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Analytischer Standard

Namen und Kennungen

• Pubchem Sid: 528774448
• Kanonisches Lächeln: 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
• Isomere SMILES: CCSC(=O)N1CCCCCC1
• WGK Deutschland: 3
• RTECS: CM2625000
• UN-Nummer: 2902
• Verpackungsgruppe: I
• Molekulargewicht: 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
    • Klasse Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.5124
• Flammpunkt (°C): 100 °C
• Siedepunkt (°C): 202°C
• Molekulargewicht: 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

Referenzen

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]