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Diethyl Trisulfide
CAS: 3600-24-6 | C4H10S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3600-24-6
Molecular Formula:
C4H10S3
Molecular Mass:
154.33 g/mol
Names and Synonyms:
Diethyl Trisulfide
Trisulfide, diethyl
Ethyl trisulfide
Diethyl trisulfide
3,4,5-Trithiaheptane
Diethyl sulfide (C4H10S3)
NSC 97329
Identifiers:
SMILES:
CCSSSCC
InChI:
InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3
Key Properties
Boiling Point
84-85 °C
CAS Common Chemistry
Melting Point
-72.83 °C
CAS Common Chemistry
Density
1.11 g/cm³
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 | 154.33 g/mol | CAS Common Chemistry |
| 154.325 g/mol | RDKit | |
| 153.99446332 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1082 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 84-85 °C | CAS Common Chemistry |
| Canonical SMILES | S(SCC)SCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OPMRTBDRQRSNDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -72.83 °C | CAS Common Chemistry |
| Name | Diethyl trisulfide | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 3.0558000000000014 | RDKit |
| Molar Refractivity | 43.855000000000025 | RDKit |
