chempirical

Dihexyl sulfide

C12H26SCAS 6294-31-1202.40 g/mol

Open in Covalent MOL file
S
Sulfide

Properties

Molecular formula
C12H26S
Molar mass
202.40 g/mol
Exact mass
202.1755 Da
Boiling point
230 °C
logP
4.88Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
10

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
6294-31-1
SMILES
CCCCCCSCCCCCC
InChIKey
LHNRHYOMDUJLLM-UHFFFAOYSA-N
InChI
InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3

Weigh it out

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

Names and synonyms

9 names
  • Hexane, 1,1′-thiobis-
  • Hexyl sulfide
  • 1,1′-Thiobis[hexane]
  • Di-n-hexyl sulfide
  • 7-Thiatridecane
  • SFI 6R
  • NSC 9287
  • Dihexyl thioether
  • 1-Hexylsulfanylhexane

Work with Dihexyl 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

Dodecyl sulfide2469-45-6100 % similar Dioctyl sulfide2690-08-6100 % similar 1-(Hexadecylthio)hexadecane3312-77-4100 % similar Diheptyl sulfide629-65-2100 % similar 1,1′-Thiobis[decane]693-83-4100 % similar Pentyl sulfide872-10-693 % similar Dibutyl sulfide544-40-175 % similar Didecyl disulfide10496-18-167 % similar

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

Same formula

1-Dodecanethiol112-55-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook