1,1-dioxo-tetrahydrothiopyran-4-carboxylic acid - ≥97% , CAS No.64096-87-3

CAS: 64096-87-3 Cat. No.: D177035 Molecular Weight: 178.206 EC Number: 815-471-5

GRADE & PURITY ≥97%

Synonyms

1,1-dioxo-hexahydro-1lambda*6*-thiopyran-4-carboxylic acid | A856272 | AMY3239 | SCHEMBL1976234 | PB30750 | Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide | SY042043 | F8880-6753 | 1,1-dioxo-hexahydro-1lambda6-thiopyran-4-carboxylic acid | SB20278

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 1-dioxo-hexahydro-1lambda*6*-thiopyran-4-carboxylic acid | A856272 | AMY3239 | SCHEMBL1976234 | PB30750 | Tetrahydro-2H-thiopyran-4-carboxylic acid 1, 1-dioxide | SY042043 | F8880-6753 | 1, 1-dioxo-hexahydro-1lambda6-thiopyran-4-carboxylic acid | SB20278

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504760522
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760522
• Canonical Smiles: C1CS(=O)(=O)CCC1C(=O)O
• IUPAC Name: 1,1-dioxothiane-4-carboxylic acid
• InChIKey: RPJRJUVGGDVVDF-UHFFFAOYSA-N
• INCHI: 1S/C6H10O4S/c7-6(8)5-1-3-11(9,10)4-2-5/h5H,1-4H2,(H,7,8)
• Isomeric SMILES: C1CS(=O)(=O)CCC1C(=O)O
• Molecular Weight: 178.206
• Reaxy-Rn: 6548
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6548&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thianes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thianes
• Alternative Parents: Sulfones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiane - Sulfone - Monocarboxylic acid or derivatives - Carboxylic acid - 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 thianes. These are heterocyclic compounds containing a saturated six-member ring with five carbon atoms and one sulfur 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): 198 °C
• Molecular Weight: 178.210 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.03 Da
• Monoisotopic Mass: 178.03 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 234.000
• 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