2,4-Dimethylsulfolane

C6H12O2SCAS 1003-78-7148.22 g/mol

Open in Covalent MOL file
SOO
Sulfone

Properties

Molecular formula
C6H12O2S
Molar mass
148.22 g/mol
Exact mass
148.0558 Da
Density
1.1362 g/mL (at 20 °C)
Melting point
−3 °C
Boiling point
281 °C
logP
0.83Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
1003-78-7
SMILES
CC1CC(C)S(=O)(=O)C1
InChIKey
WKFQMDFSDQFAIC-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2S/c1-5-3-6(2)9(7,8)4-5/h5-6H,3-4H2,1-2H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 2.82 (sext, J = 7.0 Hz, 1H), 2.82 (d, J = 7.0 Hz, 2H), 1.93 (m, J = 7.0 Hz, 1H), 1.93 (m, J = 7.0 Hz, 2H), 1.41 (d, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 46.8, 38.8, 36.8, 35.8, 19.6, 11.5.
[M + H]+
[M + H]+ Calcd for C6H13O2S 149.0631
[M + Na]+
[M + Na]+ Calcd for C6H12NaO2S 171.0450
[M − H]−
[M − H]− Calcd for C6H11O2S 147.0485
Elemental analysis
Anal. Calcd for C6H12O2S: C, 48.62; H, 8.16; S, 21.63.

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

6 names
  • Thiophene, tetrahydro-2,4-dimethyl-, 1,1-dioxide
  • 2,4-Dimethyltetramethylene sulfone
  • NSC 60703
  • 2,4-Dimethyl-tetrahydro-thiophene 1,1-dioxide
  • 2,4-Dimethyl-1λ6-thiolane-1,1-dione
  • 2,4-Dimethylthiolane 1,1-dioxide

Work with 2,4-Dimethylsulfolane

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3,5-Trimethylcyclohexane1839-63-033 % similar 2,4-Butanesultone1121-03-530 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Butyl thioglycolate10047-28-6 Ethyl 3-(methylthio)propionate13327-56-5 3-(Methylthio)propyl acetate16630-55-0 (Methylthio)methyl butanoate74758-93-3

Elsewhere

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