chempirical

Propyl sulfide

C6H14SCAS 111-47-7118.24 g/mol

Open in Covalent MOL file
S
Sulfide

Properties

Molecular formula
C6H14S
Molar mass
118.24 g/mol
Exact mass
118.0816 Da
Density
0.8376 g/mL (at 20 °C)
Melting point
−102.5 °C
Boiling point
142.9 °C
logP
2.54Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,426 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
111-47-7
SMILES
CCCSCCC
InChIKey
ZERULLAPCVRMCO-UHFFFAOYSA-N
InChI
InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3

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Names and synonyms

12 names
  • Propane, 1,1′-thiobis-
  • 1,1′-Thiobis[propane]
  • Dipropyl sulfide
  • Dipropyl thioether
  • 4-Thiaheptane
  • Propyl monosulfide
  • Di-n-propyl sulfide
  • n-Propyl sulfide
  • Di-n-propyl thioether
  • NSC 78429
  • 1-Propylsulfanyl-propane
  • 1-(Propylsulfanyl)propane

Reactions

Work with Propyl sulfide

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl propyl sulfide4110-50-367 % similar Dibutyl sulfide544-40-160 % similar Dipropyl disulfide629-19-657 % similar Pentyl sulfide872-10-656 % similar Dodecyl sulfide2469-45-653 % similar Dioctyl sulfide2690-08-653 % similar 1-(Hexadecylthio)hexadecane3312-77-453 % similar 1,1′-Thiobis[heptane]629-65-253 % similar

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

Same formula

1-Hexanethiol111-31-9 Diisopropyl sulfide625-80-9

Elsewhere

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