9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-ylhydrosulfide , CAS No.478246-69-4

CAS: 478246-69-4 Cat. No.: M1277232 Molecular Weight: 246.35 PubChem CID: 1488846

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)SCC3=C2NC(=S)N=C3
• IUPAC Name: 9-methyl-1,5-dihydrothiochromeno[4,3-d]pyrimidine-2-thione
• InChIKey: RXSNAQZRAYFRHK-UHFFFAOYSA-N
• INCHI: 1S/C12H10N2S2/c1-7-2-3-10-9(4-7)11-8(6-16-10)5-13-12(15)14-11/h2-5H,6H2,1H3,(H,13,14,15)
• Isomeric SMILES: CC1=CC2=C(C=C1)SCC3=C2NC(=S)N=C3
• PubChem CID: 1488846
• Molecular Weight: 246.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiopyrans
      • Subclass 1-benzothiopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiopyrans
• Subclass: 1-benzothiopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiopyrans
• Alternative Parents: Pyrimidinethiones Alkylarylthioethers 2-Thiopyrimidines Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiopyran - Aryl thioether - Pyrimidinethione - Alkylarylthioether - Thiopyrimidine - 2-thiopyrimidine - Benzenoid - Pyrimidine - Heteroaromatic compound - Azacycle - Thioether - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organosulfur compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiopyrans. These are organic aromatic compounds that 1-benzothiopyran, a bicyclic compound made up of a benzene ring fused to a thiopyran, so that the sulfur atom is at the 1-position.
• 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: 246.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 246.029 Da
• Monoisotopic Mass: 246.029 Da
• Topological Polar Surface Area: 81.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 386.000
• 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