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Molecule
Bis(3-Methylbutyl) Disulfide
CAS: 2051-04-9 · C10H22S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2051-04-9
- Molecular Formula
- C10H22S2
- Molecular Mass
- 206.42 g/mol
Identifiers
CAS Registry Number
2051-04-9
SMILES
CC(C)CCSSCCC(C)C
InChI Key
MPYGLNNTOXLWOB-UHFFFAOYSA-N
InChI
InChI=1S/C10H22S2/c1-9(2)5-7-11-12-8-6-10(3)4/h9-10H,5-8H2,1-4H3
Names and Synonyms
- Bis(3-Methylbutyl) Disulfide Synonym
- Disulfide, bis(3-methylbutyl) Synonym
- Isopentyl disulfide Synonym
- Bis(3-methylbutyl) disulfide Synonym
- Diisoamyl disulfide Synonym
- Isoamyl disulfide Synonym
- 2,9-Dimethyl-5,6-dithiadecane Synonym
- Diisopentyl disulfide Synonym
- NSC 677439 Synonym
- NSC 2362 Synonym
- 3-Methyl-1-(3-methylbutyldisulfanyl)butane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.42 g/mol | CAS Common Chemistry |
| 206.406 g/mol | chempirical lib | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9192 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 247 °C | CAS Common Chemistry |
| Canonical SMILES | S(SCCC(C)C)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H22S2/c1-9(2)5-7-11-12-8-6-10(3)4/h9-10H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MPYGLNNTOXLWOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(3-methylbutyl) disulfide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.4600000000000035 | RDKit |
| 4.46 | RDKit | |
| Molar Refractivity | 63.82600000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 206.116292704 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 = 206.42 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H22S2.
