Dimethyl 3,3′-thiodipropionate

C8H14O4SCAS 4131-74-2206.26 g/mol

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EsterSulfide

Properties

Molecular formula
C8H14O4S
Molar mass
206.26 g/mol
Exact mass
206.0613 Da
Density
1.156 g/mL (at 20 °C)
Boiling point
148.5–149 °C (at 8 Torr)
logP
0.85Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 124 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
4131-74-2
SMILES
COC(=O)CCSCCC(=O)OC
InChIKey
MYWWWNVEZBAKHR-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4S/c1-11-7(9)3-5-13-6-4-8(10)12-2/h3-6H2,1-2H3

Weigh it out

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

Names and synonyms

12 names
  • Propanoic acid, 3,3′-thiobis-, 1,1′-dimethyl ester
  • Propanoic acid, 3,3′-thiobis-, dimethyl ester
  • Propionic acid, 3,3′-thiodi-, dimethyl ester
  • Dimethyl thiodipropionate
  • Thiodipropionic acid dimethyl ester
  • Bis(2-methoxycarbonylethyl) sulfide
  • β,β′-Dicarbomethoxydiethyl sulfide
  • 3,3′-Thiobis(methyl propionate)
  • NSC 2244
  • NSC 35224
  • Mark 5152
  • 3,3'-Thiobis(methyl propionate)

Work with Dimethyl 3,3′-thiodipropionate

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

Dimethyl 3,3'-dithiobispropionate15441-06-274 % similar Methyl 3-methylthiopropionate13532-18-868 % similar Dimethyl succinate106-65-067 % similar Dimethyl glutarate1119-40-064 % similar Dimethyladipate627-93-061 % similar Dimethyl sebacate106-79-658 % similar Dimethyl octadecanedioate1472-93-158 % similar 1,1'-Dimethyl 2,2'-thiobis(acetate)16002-29-258 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diethyl 2,2'-thiodiacetate925-47-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook