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Diisopropyl Trisulfide
CAS: 5943-34-0 | C6H14S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5943-34-0
Molecular Formula:
C6H14S3
Molecular Mass:
182.38 g/mol
Names and Synonyms:
Diisopropyl Trisulfide
Trisulfide, bis(1-methylethyl)
Isopropyl trisulfide
Bis(1-methylethyl) trisulfide
Diisopropyl trisulfide
2,6-Dimethyl-3,4,5-trithiaheptane
2-(Propan-2-yltrisulfanyl)propane
Identifiers:
SMILES:
CC(C)SSSC(C)C
InChI:
InChI=1S/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3
Key Properties
Boiling Point
75.6 °C @ Press: 5 Torr
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 | 182.38 g/mol | CAS Common Chemistry |
| 182.37900000000002 g/mol | RDKit | |
| 182.025763448 g/mol | RDKit | |
| Boiling Point | 75.6 °C @ Press: 5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 53.04500000000003 | RDKit |
