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3-(Methylthio)Propanoic Acid
CAS: 646-01-5 | C4H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
646-01-5
Molecular Formula:
C4H8O2S
Molecular Weight:
120.17299999999999 g/mol
Names and Synonyms:
3-(Methylthio)Propanoic Acid
Propanoic acid, 3-(methylthio)-
Propionic acid, 3-(methylthio)-
3-(Methylthio)propanoic acid
3-(Methylthio)propionic acid
3-(Methylmercapto)propionic acid
3-(Methylmercapto)propanoic acid
3-Methylsulfanylpropionic acid
3-Methylthio-1-propanic acid
3-Methylsulfanylpropanoic acid
Identifiers:
SMILES:
CSCCC(=O)O
InChI:
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
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 | 120.17 g/mol | Legacy Database |
| density | 1.16 g/cm³ | Legacy Database |
| cas-boiling-point | 102-104 °C @ Press: 0.5 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CCSC None | Legacy Database |
| cas-density | 1.158 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=CAOMCZAIALVUPA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 53 °C @ Solvent: Ligroine None | Legacy Database |
| cas-name | 3-(Methylthio)propanoic acid None | Legacy Database |
| LogP | 0.8241 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.17299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.024500496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.634799999999988 | RDKit |
