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Molecule
Bis(2-Methylpropyl) Disulfide
CAS: 1518-72-5 · C8H18S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1518-72-5
- Molecular Formula
- C8H18S2
- Molecular Mass
- 178.37 g/mol
Identifiers
CAS Registry Number
1518-72-5
SMILES
CC(C)CSSCC(C)C
InChI Key
ONJROLGQWMBXAP-UHFFFAOYSA-N
InChI
InChI=1S/C8H18S2/c1-7(2)5-9-10-6-8(3)4/h7-8H,5-6H2,1-4H3
Names and Synonyms
- Bis(2-Methylpropyl) Disulfide Synonym
- Disulfide, bis(2-methylpropyl) Synonym
- Isobutyl disulfide Synonym
- Bis(2-methylpropyl) disulfide Synonym
- Diisobutyl disulfide Synonym
- 2,7-Dimethyl-4,5-dithiaoctane Synonym
- Di(2-methylpropyl) disulfide Synonym
- 2-Methyl-1-[(2-methylpropyl)disulfanyl]propane Synonym
- 2-Methyl-1-(2-methylpropyldisulfanyl)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.37 g/mol | CAS Common Chemistry |
| 178.36599999999999 g/mol | RDKit | |
| 178.366 g/mol | RDKit | |
| 178.352 g/mol | chempirical lib | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9090 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S(SCC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18S2/c1-7(2)5-9-10-6-8(3)4/h7-8H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ONJROLGQWMBXAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(2-methylpropyl) disulfide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.679800000000003 | RDKit |
| 3.6798 | RDKit | |
| Molar Refractivity | 54.59200000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 178.084992576 g/mol | RDKit |
| Boiling Point | 215 °C @ 767 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 178.37 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18S2.
