chempirical

2-Ethylhexyl 3-mercaptopropionate

C11H22O2SCAS 50448-95-8218.35 g/mol

Open in Covalent MOL file
OOSH
EsterThiol

Properties

Molecular formula
C11H22O2S
Molar mass
218.35 g/mol
Exact mass
218.1341 Da
logP
3.07Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
8

Identifiers

CAS number
50448-95-8
SMILES
CCCCC(CC)COC(=O)CCS
InChIKey
SUODCTNNAKSRHB-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3

Weigh it out

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

Names and synonyms

8 names
  • Propanoic acid, 3-mercapto-, 2-ethylhexyl ester
  • 2-Ethylhexyl β-mercaptopropionate
  • 3-Mercaptopropionic acid 2-ethylhexyl ester
  • β-Mercaptopropionic acid 2-ethylhexyl ester
  • 2-Ethylhexyl 3-mercaptopropanoate
  • BMPA-2EH
  • 2-Ethylhexyl 3-sulfanylpropanoate
  • 2-Ethylhexyl beta-mercaptopropionate

Work with 2-Ethylhexyl 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

Bis(2-ethylhexyl) adipate103-23-179 % similar Dioctyl azelate103-24-277 % similar Dioctyl sebacate122-62-377 % similar Ethylhexyl palmitate29806-73-375 % similar 2-Ethylhexyl thioglycolate7659-86-175 % similar 2-Ethylhexyl cyanoacetate13361-34-761 % similar 2-Ethylhexyl acetate103-09-358 % similar 2-Ethylhexyl peroxydicarbonate16111-62-958 % similar

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

Same formula

11-Mercaptoundecanoic acid71310-21-9

Elsewhere

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