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

CAS: 2212-67-1 Cat. No.: M114619 분자식: C₉H₁₇NOS 분자량: 187.3 Beilstein Registry Number: 1239196 EC 번호: 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

동의어

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

사양 및 순도

analytical standard

보관 조건

Store at 2-8°C

배송

Wet ice,FedEx DG Service

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등급

분석 표준물질

이름과 식별자

• Pubchem Sid: 528774448
• 정식 스마일: 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
• 이성체 SMILES: CCSC(=O)N1CCCCCC1
• WGK 독일: 3
• RTECS: CM2625000
• UN 번호: 2902
• 포장 그룹: I
• 분자량: 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
    • 분류 Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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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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관련 대상(비인간)

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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작용 메커니즘

화학 및 물리적 특성

• 굴절률: 1.5124
• 발화점(°C): 100 °C
• 끓는점(°C): 202°C
• 분자량: 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

참고 문헌

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]