3-Methylsulfolane - ≥98% , CAS No.872-93-5

CAS: 872-93-5 Cat. No.: M158451 Molecular Weight: 134.19 Beilstein Registry Number: 17(5)1,82 EC Number: 212-833-9

GRADE & PURITY ≥98%

Synonyms

3-Methyltetrahydrothiophene 1,1-Dioxide

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Methyltetrahydrothiophene 1, 1-Dioxide

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185682
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185682
• Canonical Smiles: CC1CCS(=O)(=O)C1
• IUPAC Name: 3-methylthiolane 1,1-dioxide
• InChIKey: CMJLMPKFQPJDKP-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2S/c1-5-2-3-8(6,7)4-5/h5H,2-4H2,1H3
• Isomeric SMILES: CC1CCS(=O)(=O)C1
• Molecular Weight: 134.19
• Beilstein: 17(5)1,82
• Reaxy-Rn: 108420
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=108420&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiolanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiolanes
• Alternative Parents: Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiolane - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a 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

• Refractive Index: 1.47
• Boil Point(°C): 104°C/3mmHg(lit.)
• Molecular Weight: 134.200 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 134.04 Da
• Monoisotopic Mass: 134.04 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 163.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1