cis-2-Methyl-4-propyl-1,3-oxathiane

C8H16OSCAS 67715-80-4160.27 g/mol

Open in Covalent MOL file
OS
EtherSulfide

Properties

Molecular formula
C8H16OS
Molar mass
160.27 g/mol
Exact mass
160.0922 Da
Density
0.97–0.982 g/mL
logP
2.65Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Not classified as hazardous under GHS by 1,499 ECHA notifiers. Aggregated from 1,499 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
67715-80-4
SMILES
CCCC1CCOC(C)S1
InChIKey
GKGOLPMYJJXRGD-UHFFFAOYSA-N
InChI
InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.77 (q, J = 7.0 Hz, 1H), 3.73 (t, J = 7.0 Hz, 2H), 2.67 (quint, J = 7.0 Hz, 1H), 2.00 (q, J = 7.0 Hz, 2H), 1.67 (q, J = 7.0 Hz, 2H), 1.59 (d, J = 7.0 Hz, 3H), 1.27 (sext, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 75.4, 65.9, 39.2, 38.8, 34.6, 23.1, 19.8, 13.6.
[M + H]+
[M + H]+ Calcd for C8H17OS 161.0995
[M + Na]+
[M + Na]+ Calcd for C8H16NaOS 183.0814
[M − H]−
[M − H]− Calcd for C8H15OS 159.0849
Elemental analysis
Anal. Calcd for C8H16OS: C, 59.95; H, 10.06; S, 20.00.

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Names and synonyms

4 names
  • 2-Methyl-4-propyl-1,3-oxathiane
  • 1,3-Oxathiane, 2-methyl-4-propyl-
  • Tropathiane
  • Oxanthia

Work with cis-2-Methyl-4-propyl-1,3-oxathiane

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

3-(Methylthio)hexyl acetate51755-85-235 % similar 2-Methylpentane107-83-532 % similar 4-Methylheptane589-53-732 % similar 3-(Methylthio)-1-hexanol51755-66-931 % similar 1,1′,1′′-[Methylidynetris(oxy)]tris[propane]621-76-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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