Cyclopentanecarbothioamide - ≥98% , CAS No.42202-73-3

CAS: 42202-73-3 Cat. No.: C346603 Formule: C₆H₁₁NS Poids moléculaire: 129.22 Numéro CE: 869-962-4

GRADE & PURITY ≥98%

Synonyms

N13298 | SY175580 | Cyclopentanecarbothioamide, AldrichCPR | MFCD09757544 | cyclopentanecarbothioamide | WJWCBZIJPAIHLU-UHFFFAOYSA-N | DTXSID50622837 | EN300-49807 | AKOS000157032 | 1-cyclopentane carbothioamide | SCHEMBL1728406 | Morpholine-3-aceticacidm

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

N13298 | SY175580 | Cyclopentanecarbothioamide, AldrichCPR | MFCD09757544 | cyclopentanecarbothioamide | WJWCBZIJPAIHLU-UHFFFAOYSA-N | DTXSID50622837 | EN300-49807 | AKOS000157032 | 1-cyclopentane carbothioamide | SCHEMBL1728406 | Morpholine-3-aceticacidm

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: C1CCC(C1)C(=S)N
• IUPAC Name: cyclopentanecarbothioamide
• InChIKey: WJWCBZIJPAIHLU-UHFFFAOYSA-N
• INCHI: 1S/C6H11NS/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H2,7,8)
• Isomères SMILES: C1CCC(C1)C(=S)N
• Poids moléculaire: 129.22
• Reaxy-Rn: 11230733
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11230733&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioamides

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioamides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioamides
• Alternative Parents: Thiocarboxylic acid amides Thiocarbonyl compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Thioamide - Thiocarboxylic acid amide - Organic nitrogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organonitrogen compound - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thioamides. These are organic compounds containing the functional group with the general structure R-CS-NR'R, where R, R', and R are organic groups.
• 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

Propriétés chimiques et physiques

• Indice de réfraction: n20D1.58 (Predicted)
• Point d'ébullition (°C): ~218.2° C at 760 mmHg (Predicted)
• Point de fusion (°C): 26.29° C (Predicted)
• Poids moléculaire: 129.229 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 129.061 Da
• Monoisotopic Mass: 129.061 Da
• Topological Polar Surface Area: 58.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 94.700
• 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