2-((3-(3-Mercapto-1-oxopropoxy)-2,2-bis((3-mercapto-1-oxopropoxy)methyl)propoxy)methyl)-2-((3-mercapto-1-oxopropoxy)methyl)propane-1,3-diyl bis(3-mercaptopropionate)

C₂₈H₄₆O₁₃S₆CAS 25359-71-1783.02 g/mol

Open in Covalent MOL file

Ester Ether Thiol

Properties

Molecular formula: C₂₈H₄₆O₁₃S₆
Molar mass: 783.02 g/mol
Exact mass: 782.1263 Da
logP: 2.15Crippen estimate
Polar surface area: 167.0 Å²
H-bond donors / acceptors: 6 / 19
Rotatable bonds: 28

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H317 May cause an allergic skin reaction50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H400 Very toxic to aquatic life50% of notifiers
H410 Very toxic to aquatic life with long lasting effects50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P501

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

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Names and synonyms

16 names · show all

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)
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 2-((3-(3-Mercapto-1-oxopropoxy)-2,2-bis((3-mercapto-1-oxopropoxy)methyl)propoxy)methyl)-2-((3-mercapto-1-oxopropoxy)methyl)propane-1,3-diyl bis(3-mercaptopropionate)

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 Pentaerythritol tetrakis(2-mercaptoacetate)10193-99-455 % similar Ethyl 3-mercaptopropionate5466-06-852 % similar Pentaerythrityl tetrastearate115-83-350 % similar Methyl 3-mercaptopropionate2935-90-245 % similar Trimethylolpropane tris(2-mercaptoacetate)10193-96-143 % similar

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

Elsewhere

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