Back to Search
Dibutyl Sulfide
CAS: 544-40-1 | C8H18S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
544-40-1
Molecular Formula:
C8H18S
Molecular Weight:
146.29899999999998 g/mol
Names and Synonyms:
Dibutyl Sulfide
1-Butylsulfanylbutane
NSC 8460
Di-n-butyl thioether
Di-n-butyl sulfide
Dibutyl thioether
Butyl monosulfide
n-Dibutyl sulfide
Thiononane-5
5-Thianonane
Dibutyl sulfide
Butylthiobutane
n-Butyl sulfide
1,1′-Thiobis[butane]
Butyl sulfide
Butane, 1,1′-thiobis-
Identifiers:
SMILES:
CCCCSCCCC
InChI:
InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.29899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.112921576 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.3198000000000016 | RDKit |
| molecular_mass | 146.30 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| cas-boiling-point | 185 °C None | Legacy Database |
| cas-canonical-smile | S(CCCC)CCCC None | Legacy Database |
| cas-density | 0.8334 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HTIRHQRTDBPHNZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -79.7 °C None | Legacy Database |
| cas-name | Dibutyl sulfide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 47.14100000000003 | RDKit |
