chempirical

1-(Methylthio)dodecane

C13H28SCAS 3698-89-3216.43 g/mol

Open in Covalent MOL file
S
Sulfide

Properties

Molecular formula
C13H28S
Molar mass
216.43 g/mol
Exact mass
216.1912 Da
Boiling point
135 °C (at 11 Torr)
logP
5.27Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
11

Identifiers

CAS number
3698-89-3
SMILES
CCCCCCCCCCCCSC
InChIKey
KJWHJDGMOQJLGF-UHFFFAOYSA-N
InChI
InChI=1S/C13H28S/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h3-13H2,1-2H3

Weigh it out

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

Names and synonyms

11 names
  • Dodecane, 1-(methylthio)-
  • Sulfide, dodecyl methyl
  • Dodecyl methyl sulphide
  • Methyl lauryl sulfide
  • Dodecyl methyl sulfide
  • 2-Thiatetradecane
  • 1-Methylthiododecane
  • NSC 87889
  • n-Dodecyl methyl sulfide
  • Methyl dodecyl sulfide
  • 1-Methylsulfanyldodecane

Work with 1-(Methylthio)dodecane

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

Butyl methyl sulfide628-29-578 % similar Didecyl disulfide10496-18-160 % similar Dodecyl sulfide2469-45-660 % similar Dioctadecyl disulfide2500-88-160 % similar Dioctyl sulfide2690-08-660 % similar 1-(Hexadecylthio)hexadecane3312-77-460 % similar Diheptyl sulfide629-65-260 % similar 1,1′-Thiobis[decane]693-83-460 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook