7-Mercapto-4-methylcoumarin - ≥97% , CAS No.137215-27-1

CAS: 137215-27-1 Cat. No.: M167123 Molecular Weight: 192.23 EC Number: 820-812-6

GRADE & PURITY ≥97%

Synonyms

7-Mercapto-4-methylcoumarin, >=97.0% (GC) | A886544 | 4-methyl-7-sulfanyl-2H-chromen-2-one | 7-mercapto-4-methyl-2H-1-benzopyran-2-one | SCHEMBL377454 | 7-mercapto-4-methyl-chromen-2-one | DS-16255 | 7-Mercapto-4-methylcoumarin | 4-methyl-7-thiocoumarin |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

7-Mercapto-4-methylcoumarin, >=97.0% (GC) | A886544 | 4-methyl-7-sulfanyl-2H-chromen-2-one | 7-mercapto-4-methyl-2H-1-benzopyran-2-one | SCHEMBL377454 | 7-mercapto-4-methyl-chromen-2-one | DS-16255 | 7-Mercapto-4-methylcoumarin | 4-methyl-7-thiocoumarin |

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)OC2=C1C=CC(=C2)S
• IUPAC Name: 4-methyl-7-sulfanylchromen-2-one
• InChIKey: BYDNGJQDDNBAHI-UHFFFAOYSA-N
• INCHI: 1S/C10H8O2S/c1-6-4-10(11)12-9-5-7(13)2-3-8(6)9/h2-5,13H,1H3
• Isomeric SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)S
• Molecular Weight: 192.23
• Reaxy-Rn: 7476043
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7476043&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Thiophenols Pyranones and derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Thiols Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Thiophenol - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Arylthiol - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 192.240 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 192.025 Da
• Monoisotopic Mass: 192.025 Da
• Topological Polar Surface Area: 27.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 260.000
• 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