2-amino-7-methyl-9H-thioxanthen-9-one , CAS No.78160-12-0

CAS: 78160-12-0 Cat. No.: A1357350 Molecular Weight: 241.31 PubChem CID: 337138

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)SC3=C(C2=O)C=C(C=C3)N
• IUPAC Name: 2-amino-7-methylthioxanthen-9-one
• InChIKey: VVQULFWWOHEBQC-UHFFFAOYSA-N
• INCHI: 1S/C14H11NOS/c1-8-2-4-12-10(6-8)14(16)11-7-9(15)3-5-13(11)17-12/h2-7H,15H2,1H3
• Isomeric SMILES: CC1=CC2=C(C=C1)SC3=C(C2=O)C=C(C=C3)N
• PubChem CID: 337138
• Molecular Weight: 241.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiochromenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiochromenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromenes
• Alternative Parents: 1-benzothiopyrans Benzenoids Heteroaromatic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromene - 1-benzothiopyran - Benzothiopyran - Benzenoid - Heteroaromatic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thiochromenes. These are organosulfur compounds that are analogues to chromene, with the difference that a sulfur atom replaces the oxygen atom.
• 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

• Melt Point(°C): 179-183°
• Molecular Weight: 241.310 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 241.056 Da
• Monoisotopic Mass: 241.056 Da
• Topological Polar Surface Area: 68.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 319.000
• 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