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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 Mass:
120.17 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)
Key Properties
Boiling Point
102-104 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
53 °C @ Solvent: Ligroine
CAS Common Chemistry
Density
1.16 g/cm³
CAS Common Chemistry
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 | 120.17 g/mol | CAS Common Chemistry |
| 120.17299999999999 g/mol | RDKit | |
| 120.024500496 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.158 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 102-104 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=CAOMCZAIALVUPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 3-(Methylthio)propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.8241 | RDKit |
| Molar Refractivity | 30.634799999999988 | RDKit |
