chempirical

3-(Propylthio)-1-propene

C6H12SCAS 27817-67-0116.22 g/mol

Open in Covalent MOL file
S
AlkeneSulfide

Properties

Molecular formula
C6H12S
Molar mass
116.22 g/mol
Exact mass
116.0660 Da
Density
0.8642 g/mL (at 20 °C)
Boiling point
66–69 °C (at 16 Torr)
logP
2.32Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
4

Identifiers

CAS number
27817-67-0
SMILES
C=CCSCCC
InChIKey
JMLIYQJQKZYHDQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3

Weigh it out

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

Names and synonyms

8 names
  • 1-Propene, 3-(propylthio)-
  • Sulfide, allyl propyl
  • Allyl propyl sulfide
  • Propyl allyl sulfide
  • 2-Propenyl propyl sulfide
  • Allyl n-propyl sulfide
  • NSC 164926
  • 1-Prop-2-enylsulfanylpropane

Work with 3-(Propylthio)-1-propene

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

Allyl propyl disulfide2179-59-163 % similar Diallyl sulfide592-88-155 % similar Propyl sulfide111-47-750 % similar Pentene109-67-143 % similar Ethyl propyl sulfide4110-50-343 % similar Allyl methyl sulfide10152-76-842 % similar Diallyl disulfide2179-57-941 % similar 1-Hexene592-41-640 % similar

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

Same formula

Cyclohexanethiol1569-69-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook