2-Isothiocyanato-1-methoxypropane - ≥95% , CAS No.362601-74-9

CAS: 362601-74-9 Cat. No.: I1362501 Summenformel: C₅H₉NOS Molekulargewicht: 131.19 EG-Nummer: 670-616-8 PubChem CID: 2759576

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CC(COC)N=C=S

IUPAC Name

2-isothiocyanato-1-methoxypropane

InChIKey

DJMXQOUSROJLDL-UHFFFAOYSA-N

INCHI

1S/C5H9NOS/c1-5(3-7-2)6-4-8/h5H,3H2,1-2H3

Isomere SMILES

CC(COC)N=C=S

PubChem CID

2759576

Molekulargewicht

131.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Klasse Isothiocyanates

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 131.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 131.04 Da
• Monoisotopic Mass: 131.04 Da
• Topological Polar Surface Area: 53.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 98.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1