4-Hydroxy-3,5-Dimethyl-5-(2-Methyl-Buta-1,3-Dienyl)-5h-Thiophen-2-One , CAS No.82079-32-1

CAS: 82079-32-1 Cat. No.: H1072430 PubChem CID: 135403829

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=C(C(SC1=O)(C)C=C(C)C=C)O
• IUPAC Name: (5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
• InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-N
• INCHI: 1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1
• Isomeric SMILES: CC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O
• Alternate CAS: 82079-32-1
• PubChem CID: 135403829
• MeSH Entry Terms: thiolactomycin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydrothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydrothiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydrothiophenes
• Alternative Parents: Vinylogous acids Carbothioic S-lactones Thioesters Enols Carboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Vinylogous acid - Carbothioic s-lactone - 2,5-dihydrothiophene - Thiocarboxylic acid ester - Thiocarboxylic acid or derivatives - Enol - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydrothiophenes. These are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.
• 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: 210.290 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 210.071 Da
• Monoisotopic Mass: 210.071 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 352.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1