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Molecule
Diisopropyl Trisulfide
CAS: 5943-34-0 · C6H14S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5943-34-0
- Molecular Formula
- C6H14S3
- Molecular Mass
- 182.38 g/mol
Identifiers
CAS Registry Number
5943-34-0
SMILES
CC(C)SSSC(C)C
InChI Key
WUZSBMCRYUJOEU-UHFFFAOYSA-N
InChI
InChI=1S/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3
Names and Synonyms
- Diisopropyl Trisulfide Synonym
- Trisulfide, bis(1-methylethyl) Synonym
- Isopropyl trisulfide Synonym
- Bis(1-methylethyl) trisulfide Synonym
- Diisopropyl trisulfide Synonym
- 2,6-Dimethyl-3,4,5-trithiaheptane Synonym
- 2-(Propan-2-yltrisulfanyl)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.38 g/mol | CAS Common Chemistry |
| 182.37900000000002 g/mol | RDKit | |
| 182.379 g/mol | RDKit | |
| 182.358 g/mol | chempirical lib | |
| Canonical SMILES | S(SC(C)C)SC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WUZSBMCRYUJOEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diisopropyl trisulfide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.8328000000000033 | RDKit |
| 3.8328 | RDKit | |
| Molar Refractivity | 53.04500000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 182.025763448 g/mol | RDKit |
| Boiling Point | 75.6 °C @ 5 Torr | CAS Common Chemistry |
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 = 182.38 g/mol. Edit any field — others recompute live.
