Lethane , CAS No.112-56-1

CAS: 112-56-1 Cat. No.: L1062292 Formula: C₉H₁₇NO₂S Molecular Weight: 203.3 EC Number: 203-985-7 PubChem CID: 8196

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCOCCOCCSC#N
• IUPAC Name: 2-(2-butoxyethoxy)ethyl thiocyanate
• InChIKey: JVGPVVUTUMQJKL-UHFFFAOYSA-N
• INCHI: 1S/C9H17NO2S/c1-2-3-4-11-5-6-12-7-8-13-9-10/h2-8H2,1H3
• Isomeric SMILES: CCCCOCCOCCSC#N
• PubChem CID: 8196
• UN Number: 2810
• Packing Group: I
• Molecular Weight: 203.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thiocyanates

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thiocyanates
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiocyanates
• Alternative Parents: Sulfenyl compounds Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfenyl compound - Thiocyanate - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl).
• 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: 203.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 203.098 Da
• Monoisotopic Mass: 203.098 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 144.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 112-56-1, the molecular formula is C9H17NO2S, and the molecular weight is 203.3 g/mol. InChIKey JVGPVVUTUMQJKL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.