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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 Mass:
146.30 g/mol
Names and Synonyms:
Dibutyl Sulfide
Butane, 1,1′-thiobis-
Butyl sulfide
1,1′-Thiobis[butane]
n-Butyl sulfide
Butylthiobutane
Dibutyl sulfide
5-Thianonane
Thiononane-5
n-Dibutyl sulfide
Butyl monosulfide
Dibutyl thioether
Di-n-butyl sulfide
Di-n-butyl thioether
NSC 8460
1-Butylsulfanylbutane
Identifiers:
SMILES:
CCCCSCCCC
InChI:
InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
Key Properties
Boiling Point
185 °C
CAS Common Chemistry
Melting Point
-79.7 °C
CAS Common Chemistry
Density
0.83 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.30 g/mol | CAS Common Chemistry |
| 146.29899999999998 g/mol | RDKit | |
| 146.112921576 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8334 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | S(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HTIRHQRTDBPHNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -79.7 °C | CAS Common Chemistry |
| Name | Dibutyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.3198000000000016 | RDKit |
| Molar Refractivity | 47.14100000000003 | RDKit |
