2-(3-Methylphenyl)ethanethioamide - ≥95% , CAS No.6487-91-8

CAS: 6487-91-8 Cat. No.: M1058856 Formule: C₉H₁₁NS Poids moléculaire: 165.25 Numéro CE: 691-676-1 PubChem CID: 21504242

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CC1=CC(=CC=C1)CC(=S)N

IUPAC Name

2-(3-methylphenyl)ethanethioamide

InChIKey

APDOZLDJDPJFLM-UHFFFAOYSA-N

INCHI

1S/C9H11NS/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)

Isomères SMILES

CC1=CC(=CC=C1)CC(=S)N

PubChem CID

21504242

Poids moléculaire

165.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Thioamides Thiocarboxylic acid amides Thiocarbonyl compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Thioamide - Thiocarboxylic acid amide - Organic nitrogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• 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

• Poids moléculaire: 165.260 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 165.061 Da
• Monoisotopic Mass: 165.061 Da
• Topological Polar Surface Area: 58.100 Ų
• Heavy Atom Count: 11
• 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