Malotilate

C12H16O4S2CAS 59937-28-9288.38 g/mol

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OOOOSS
AlkeneEsterSulfide

Properties

Molecular formula
C12H16O4S2
Molar mass
288.38 g/mol
Exact mass
288.0490 Da
Density
1.32 g/mL
Melting point
60.5 °C
logP
3.05Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
59937-28-9
SMILES
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey
YPIQVCUJEKAZCP-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3
Characterization data

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

[M + H]+
[M + H]+ Calcd for C12H17O4S2 289.0563
[M + Na]+
[M + Na]+ Calcd for C12H16NaO4S2 311.0382
[M − H]−
[M − H]− Calcd for C12H15O4S2 287.0417
Elemental analysis
Anal. Calcd for C12H16O4S2: C, 49.98; H, 5.59; S, 22.23.

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Names and synonyms

7 names
  • Propanedioic acid, 2-(1,3-dithiol-2-ylidene)-, 1,3-bis(1-methylethyl) ester
  • Propanedioic acid, 1,3-dithiol-2-ylidene-, bis(1-methylethyl) ester
  • 1,3-Dithiole, propanedioic acid deriv.
  • Diisopropyl 1,3-dithiol-2-ylidenemalonate
  • NKK 105
  • Hepation
  • Kantec

Work with Malotilate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Isoprothiolane50512-35-161 % similar Diisopropyl carbonate6482-34-438 % similar Diisopropyl peroxydicarbonate105-64-635 % similar Isopropyl acetate108-21-435 % similar Isopropyl chloroformate108-23-634 % similar Diisopropyl malonate13195-64-734 % similar Diisopropyl azodicarboxylate2446-83-534 % similar Isopropyl isobutyrate617-50-534 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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