Methyl benzenecarbodithioate - ≥95% , CAS No.2168-78-7

CAS: 2168-78-7 Cat. No.: M996467 Formule: C₈H₈S₂ Poids moléculaire: 168.300 Numéro CE: 196-231-0

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

CSC(=S)C1=CC=CC=C1

IUPAC Name

methyl benzenecarbodithioate

InChIKey

LVGCIELWBQKPOB-UHFFFAOYSA-N

INCHI

1S/C8H8S2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

Poids moléculaire

168.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Carbodithioic acid esters Sulfenyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Carbodithioic ester - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 168.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 168.007 Da
• Monoisotopic Mass: 168.007 Da
• Topological Polar Surface Area: 57.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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