3-Ethoxypropyl isothiocyanate , CAS No.94231-77-3

CAS: 94231-77-3 Cat. No.: E1355364 分子式: C₆H₁₁NOS 分子量: 145.22 EC番号: 303-898-5 PubChem CID: 1991431

Storage

Room temperature

Shipped In

Normal

Specifications

保管条件

Room temperature

入荷

Normal

名前と識別子

• カノニカル・スマイル: CCOCCCN=C=S
• IUPAC Name: 1-ethoxy-3-isothiocyanatopropane
• InChIKey: SJVDIGVFWQSKFN-UHFFFAOYSA-N
• INCHI: 1S/C6H11NOS/c1-2-8-5-3-4-7-6-9/h2-5H2,1H3
• 異性体SMILES: CCOCCCN=C=S
• PubChem CID: 1991431
• 分子量: 145.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • 分類 Isothiocyanates

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• 分類: Isothiocyanates
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiocyanates
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
• External Descriptors: Not available

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

化学的性質と物理的性質

• 分子量: 145.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 145.056 Da
• Monoisotopic Mass: 145.056 Da
• Topological Polar Surface Area: 53.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 99.200
• 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