chempirical

1,1′,1′′-[(2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl] tris(3-mercaptopropanoate)

C18H27N3O9S3CAS 36196-44-8525.61 g/mol

Open in Covalent MOL file
OSHONONOOSHONOOHSO
EsterThiol

Properties

Molecular formula
C18H27N3O9S3
Molar mass
525.61 g/mol
Exact mass
525.0909 Da
logP
-1.24Crippen estimate
Polar surface area
144.9 Ų
H-bond donors / acceptors
3 / 12
Rotatable bonds
15

Identifiers

CAS number
36196-44-8
SMILES
O=C(CCS)OCCn1c(=O)n(CCOC(=O)CCS)c(=O)n(CCOC(=O)CCS)c1=O
InChIKey
CFKONAWMNQERAG-UHFFFAOYSA-N
InChI
InChI=1S/C18H27N3O9S3/c22-13(1-10-31)28-7-4-19-16(25)20(5-8-29-14(23)2-11-32)18(27)21(17(19)26)6-9-30-15(24)3-12-33/h31-33H,1-12H2

Weigh it out

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

Names and synonyms

13 names · show all
  • Propanoic acid, 3-mercapto-, 1,1′,1′′-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl] ester
  • Propanoic acid, 3-mercapto-, (2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl ester
  • Tris[2-(3-mercaptopropionyloxy)ethyl] isocyanurate
  • Tris(2-hydroxyethyl)isocyanurate tris(β-mercaptopropionate)
  • Tris(2-hydroxyethyl)isocyanurate tris(3-mercaptopropionate)
  • Tris(hydroxyethyl)isocyanurate tris(3-mercaptopropionate)
  • Tris[2-(β-thiopropionyloxy)ethyl] triisocyanurate
  • THEIC-BMPA
  • N,N′,N′′-Tris(thiopropionoylethyl) isocyanurate
  • 1,3,5-Tris[2-(3-mercaptopropionoyloxy)ethyl]triazine-2,4,6-trione
  • TEMPIC
  • TEMPIC 20P
  • Thiocure TEMPIC

Work with 1,1′,1′′-[(2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl] tris(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

1,1′-(1,2-Ethanediyl) bis(3-mercaptopropanoate)22504-50-360 % similar Tris(2-hydroxyethyl) isocyanurate triacrylate40220-08-446 % similar Ethyl 3-mercaptopropionate5466-06-846 % similar Pentaerythritol tetra(3-mercaptopropionate)7575-23-746 % similar 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)25359-71-142 % similar Gamma-butyrolactone96-48-041 % similar Methyl 3-mercaptopropionate2935-90-240 % similar Trimethylolpropane tris(3-mercaptopropionate)33007-83-940 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook