methoxycarbonyl isothiocyanate - ≥98% , CAS No.35266-49-0

CAS: 35266-49-0 Cat. No.: M770214 PubChem CID: 552246

GRADE & PURITY ≥98%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)N=C=S
• IUPAC Name: methyl N-(sulfanylidenemethylidene)carbamate
• InChIKey: LBFAAYMITJMZOC-UHFFFAOYSA-N
• INCHI: 1S/C3H3NO2S/c1-6-3(5)4-2-7/h1H3
• Isomeric SMILES: COC(=O)N=C=S
• Alternate CAS: 35266-49-0
• PubChem CID: 552246

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Isothiocyanates
      • Subclass Isothiocyanate acids

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Isothiocyanates
• Subclass: Isothiocyanate acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiocyanate acids
• Alternative Parents: Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic oxides Imines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isothiocyanate acid - Carbonic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isothiocyanate acids. These are acidic derivatives of isothiocyanates with the general formula RC(=O)N=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

Chemical and Physical Properties

• Molecular Weight: 117.130 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 116.988 Da
• Monoisotopic Mass: 116.988 Da
• Topological Polar Surface Area: 70.800 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 116.000
• 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