Back to Search
Molecule
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 Mass
- 104.17 g/mol
Identifiers
CAS Registry Number
5925-75-7
SMILES
CCC(=O)SC
InChI Key
AIILTVHCLAEMDA-UHFFFAOYSA-N
InChI
InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3
Names and Synonyms
- S-Methyl Thiopropionate Synonym
- Propanethioic acid, S-methyl ester Synonym
- Propionic acid, thio-, S-methyl ester Synonym
- S-Methyl thiopropionate Synonym
- S-Methyl propanethioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.17 g/mol | CAS Common Chemistry |
| 104.17399999999999 g/mol | RDKit | |
| 104.174 g/mol | RDKit | |
| 104.167 g/mol | chempirical lib | |
| Canonical SMILES | O=C(SC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIILTVHCLAEMDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | S-Methyl thiopropionate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.286 | RDKit |
| Molar Refractivity | 28.812999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 104.029585876 g/mol | RDKit |
| Boiling Point | 120-121 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 104.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8OS.
