Back to Search
S-Methyl Thiopropionate
CAS: 5925-75-7 | C4H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5925-75-7
Molecular Formula:
C4H8OS
Molecular Weight:
104.17399999999999 g/mol
Names and Synonyms:
S-Methyl Thiopropionate
Propanethioic acid, S-methyl ester
Propionic acid, thio-, S-methyl ester
S-Methyl thiopropionate
S-Methyl propanethioate
Identifiers:
SMILES:
CCC(=O)SC
InChI:
InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 104.17 g/mol | Legacy Database |
| cas-boiling-point | 120-121 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(SC)CC None | Legacy Database |
| cas-inchi | InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AIILTVHCLAEMDA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | S-Methyl thiopropionate None | Legacy Database |
| LogP | 1.286 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.17399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.029585876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.812999999999988 | RDKit |
