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Methyl Propyl Trisulfide
CAS: 17619-36-2 | C4H10S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17619-36-2
Molecular Formula:
C4H10S3
Molecular Mass:
154.33 g/mol
Names and Synonyms:
Methyl Propyl Trisulfide
Trisulfide, methyl propyl
Methyl propyl trisulfide
1-Methyl-3-propyltrisulfane
Identifiers:
SMILES:
CCCSSSC
InChI:
InChI=1S/C4H10S3/c1-3-4-6-7-5-2/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.33 g/mol | CAS Common Chemistry |
| 154.325 g/mol | RDKit | |
| 153.99446332 g/mol | RDKit | |
| Canonical SMILES | S(SC)SCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10S3/c1-3-4-6-7-5-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOYASYRPGHCQHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl propyl 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 |
