chempirical

Unithiol

C3H7NaO3S3CAS 4076-02-2210.26 g/mol

Open in Covalent MOL file
O−SOOSHSHNa+
Sulfonic acidThiol

Properties

Molecular formula
C3H7NaO3S3
Molar mass
210.26 g/mol
Exact mass
209.9455 Da
Melting point
235 °C
logP
-0.28Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
3

Identifiers

CAS number
4076-02-2
SMILES
[O-]S(=O)(=O)CC(S)CS.[Na+]
InChIKey
UHTVFSCCUGCUPJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O3S3.Na/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6);

Weigh it out

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

Names and synonyms

8 names
  • 1-Propanesulfonic acid, 2,3-dimercapto-, sodium salt (1:1)
  • 1-Propanesulfonic acid, 2,3-dimercapto-, monosodium salt
  • Sodium 2,3-dimercaptopropanesulfonate
  • Sodium 2,3-dimercapto-1-propanesulfonate
  • Unitiol
  • Sodium 2,3-dimercaptopropan-1-sulfonate
  • DMPS
  • Dimaval

Work with Unithiol

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-Propanesulfonic acid, 2,3-dimercapto-, sodium salt, hydrate (1:1:1)207233-91-889 % similar Mesna19767-45-445 % similar Disodium 1,2-ethanedisulfonate5325-43-943 % similar Disodium methanedisulfonate5799-70-243 % similar Sodium 3-mercapto-1-propanesulfonate17636-10-142 % similar Sodium 1-chloro-2-hydroxypropane-3-sulfonate126-83-042 % similar Disodium butane-1,4-disulfonate36589-61-440 % similar Sodium hydroxymethanesulfonate870-72-439 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook