1$l^{4}-thiolan-1-one

• ChemBase ID: 107006
• Molecular Formular: C4H8OS
• Molecular Mass: 104.17072
• Monoisotopic Mass: 104.02958588
• SMILES: O=S1CCCC1
• Canonical SMILES: O=S1CCCC1
• InChI: InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2
• InChIKey: ISXOBTBCNRIIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1$l^{4}-thiolan-1-one; 1λ^4-thiolan-1-one
• IUPAC Traditional name: tetramethylene sulfoxide
• Synonyms: TETRAMETHYLENE SULFOXIDE; Tetramethylene sulfoxide; Tetrahydrothiophene 1-oxide; 丁撑亚砜; 四亚甲基亚砜

Database IDs

• CAS Number: 1600-44-8
• EC Number: 216-493-2
• MDL Number: MFCD00005477
• Beilstein Number: 105274
• PubChem SID: 162093473; 24900024
• PubChem CID: 1128

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.6976898
• LogD (pH = 7.4): -0.6976898
• Log P: -0.6976898
• Molar Refractivity: 28.2108 cm^3
• Polarizability: 10.989944 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235-237 °C(lit.); 235-237°C
• Flash Point: 112 °C; 112°C(233°F); 233.6 °F
• Density: 1.158 g/mL at 25 °C(lit.); 1.173
• Refractive Index: 1.5200; n20/D 1.52(lit.)

Safety Information

• RTECS: XN0830000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C4H8OS

DETAILS

MP Biomedicals - 05202199

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T22403

Packaging
25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T22403.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

• In a comparative study of aromatic fluorodenitration with Potassium fluoride, 14130 in several dipolar aprotic solvents, a much faster reaction rate was observed with DMSO or tetramethylene sulfoxide than with the more commonly used Sulfolane, A13466: J. Fluorine Chem., 35, 591 (1987).