chempirical

1,1′-[2-[[3-(3-Mercapto-1-oxopropoxy)-2,2-bis[(3-mercapto-1-oxopropoxy)methyl]propoxy]methyl]-2-[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl] bis(3-mercaptopropanoate)

C28H46O13S6CAS 25359-71-1783.02 g/mol

Open in Covalent MOL file
OHSOOOOHSOOSHOOSHOOHSOOHS
EsterEtherThiol

Properties

Molecular formula
C28H46O13S6
Molar mass
783.02 g/mol
Exact mass
782.1263 Da
logP
2.15Crippen estimate
Polar surface area
167.0 Ų
H-bond donors / acceptors
6 / 19
Rotatable bonds
28

Identifiers

CAS number
25359-71-1
SMILES
O=C(CCS)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChIKey
YAAUVJUJVBJRSQ-UHFFFAOYSA-N
InChI
InChI=1S/C28H46O13S6/c29-21(1-7-42)36-15-27(16-37-22(30)2-8-43,17-38-23(31)3-9-44)13-35-14-28(18-39-24(32)4-10-45,19-40-25(33)5-11-46)20-41-26(34)6-12-47/h42-47H,1-20H2

Weigh it out

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

Names and synonyms

15 names · show all
  • Propanoic acid, 3-mercapto-, 1,1′-[2-[[3-(3-mercapto-1-oxopropoxy)-2,2-bis[(3-mercapto-1-oxopropoxy)methyl]propoxy]methyl]-2-[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl] ester
  • Propionic acid, 3-mercapto-, hexaester with dipentaerythritol
  • Propanoic acid, 3-mercapto-, 2-[[3-(3-mercapto-1-oxopropoxy)-2,2-bis[(3-mercapto-1-oxopropoxy)methyl]propoxy]methyl]-2-[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl ester
  • 1,3-Propanediol, 2,2′-(oxydimethylene)bis[2-(hydroxymethyl)-, hexakis(3-mercaptopropionate)
  • Dipentaerythritol hexakis(β-mercaptopropionate)
  • Dipentaerythritol hexakis(3-mercaptopropionate)
  • Epicure QX 60
  • QX 60
  • DPMP
  • Dipentaerythritol hexa(3-mercaptopropionate)
  • Bispentaerythritol-ether-hexakis(3-mercaptopropionate)
  • Dipentaerythritol hexa(3-mercaptoproprionate)
  • Thiocure di-PETMP
  • SG 80
  • Thiocure 360

Work with 1,1′-[2-[[3-(3-Mercapto-1-oxopropoxy)-2,2-bis[(3-mercapto-1-oxopropoxy)methyl]propoxy]methyl]-2-[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl] bis(3-mercaptopropanoate)

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

Pentaerythritol tetra(3-mercaptopropionate)7575-23-788 % similar Trimethylolpropane tris(3-mercaptopropionate)33007-83-968 % similar 1,1′-(1,2-Ethanediyl) bis(3-mercaptopropanoate)22504-50-357 % similar Ethyl 3-mercaptopropionate5466-06-852 % similar Pentaerythrityl tetrastearate115-83-350 % similar Methyl 3-mercaptopropionate2935-90-245 % similar Ao 412S29598-76-343 % similar 2-Ethylhexyl 3-mercaptopropionate50448-95-843 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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