chempirical

S-Propyl propanethiosulfonate

C6H14O2S2CAS 1113-13-9182.30 g/mol

Open in Covalent MOL file
SSOO

Properties

Molecular formula
C6H14O2S2
Molar mass
182.30 g/mol
Exact mass
182.0435 Da
Density
1.119–1.123 g/mL
Boiling point
120 °C (at 4 Torr)
logP
1.87Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Hazards

Not classified as hazardous under GHS by 89 ECHA notifiers. Aggregated from 89 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
1113-13-9
SMILES
CCCSS(=O)(=O)CCC
InChIKey
OUIASSQOLAEHIR-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2S2/c1-3-5-9-10(7,8)6-4-2/h3-6H2,1-2H3

Weigh it out

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

Names and synonyms

3 names
  • 1-Propanesulfonothioic acid, S-propyl ester
  • 1-Propanesulfonic acid, thio-, S-propyl ester
  • Proallium SO DMC

Work with S-Propyl propanethiosulfonate

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

Propyl sulfone598-03-842 % similar Propanesulfonyl chloride10147-36-137 % similar 1-Propanesulfonic acid5284-66-237 % similar Propyl sulfide111-47-735 % similar Dipropyl disulfide629-19-635 % similar Propylsulfonic acid sodium salt14533-63-234 % similar 1,1′-Sulfonylbis[butane]598-04-933 % similar Methyl propyl sulfide3877-15-432 % similar

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

Same formula

2,2′-(Ethylenedioxy)diethanethiol14970-87-7 3,6-Dithia-1,8-octanediol5244-34-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook