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Molecule
Dibutyl Sulfide
CAS: 544-40-1 · C8H18S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 544-40-1
- Molecular Formula
- C8H18S
- Molecular Mass
- 146.30 g/mol
Identifiers
CAS Registry Number
544-40-1
SMILES
CCCCSCCCC
InChI Key
HTIRHQRTDBPHNZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
Names and Synonyms
- Dibutyl Sulfide Common Name
- Butane, 1,1′-thiobis- Synonym
- Butyl sulfide Synonym
- 1,1′-Thiobis[butane] Synonym
- n-Butyl sulfide Synonym
- Butylthiobutane Synonym
- Dibutyl sulfide Synonym
- 5-Thianonane Synonym
- Thiononane-5 Synonym
- n-Dibutyl sulfide Synonym
- Butyl monosulfide Synonym
- Dibutyl thioether Synonym
- Di-n-butyl sulfide Synonym
- Di-n-butyl thioether Synonym
- NSC 8460 Synonym
- 1-Butylsulfanylbutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.30 g/mol | CAS Common Chemistry |
| 146.29899999999998 g/mol | RDKit | |
| 146.299 g/mol | RDKit | |
| 146.292 g/mol | chempirical lib | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8334 g/cm3 @ 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 |
| 3.3198 | RDKit | |
| Molar Refractivity | 47.14100000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 146.112921576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 146.30 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18S.
