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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 Weight:
154.325 g/mol
Names and Synonyms:
Diethyl Trisulfide
NSC 97329
Diethyl sulfide (C4H10S3)
3,4,5-Trithiaheptane
Diethyl trisulfide
Ethyl trisulfide
Trisulfide, diethyl
Identifiers:
SMILES:
CCSSSCC
InChI:
InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.325 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.99446332 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 3.0558000000000014 | RDKit |
| molecular_mass | 154.33 g/mol | Legacy Database | |
| density | 1.11 g/cm³ | Legacy Database | |
| cas-boiling-point | 84-85 °C | Legacy Database | |
| cas-canonical-smile | S(SCC)SCC | Legacy Database | |
| cas-density | 1.1082 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=OPMRTBDRQRSNDN-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -72.83 °C | Legacy Database | |
| cas-name | Diethyl trisulfide | Legacy Database | |
| Molar | Molar Refractivity | 43.855000000000025 | RDKit |
