chempirical

S-Allyl thiopropionate

C6H10OSCAS 41820-22-8130.20 g/mol

Open in Covalent MOL file
SO
AlkeneSulfide

Properties

Molecular formula
C6H10OS
Molar mass
130.20 g/mol
Exact mass
130.0452 Da
logP
1.84Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
41820-22-8
SMILES
C=CCSC(=O)CC
InChIKey
GKRISGLFPMFKSX-UHFFFAOYSA-N
InChI
InChI=1S/C6H10OS/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3

Weigh it out

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

Names and synonyms

4 names
  • 1-(Prop-2-en-1-ylsulfanyl)propan-1-one
  • Propanethioic acid, S-2-propen-1-yl ester
  • Propanethioic acid, S-2-propenyl ester
  • S-Allyl thiopropanoate

Work with S-Allyl thiopropionate

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

S-Ethyl propanethioate2432-42-052 % similar S-Methyl thiopropionate5925-75-743 % similar Allyl propionate2408-20-039 % similar 1-Penten-3-one1629-58-937 % similar S-(2-Furanylmethyl) propanethioate59020-85-836 % similar Allyl methyl sulfide10152-76-836 % similar 3-(Propylthio)-1-propene27817-67-035 % similar Diallyl disulfide2179-57-935 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook