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Molecule
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
Identifiers
CAS Registry Number
646-01-5
SMILES
CSCCC(=O)O
InChI Key
CAOMCZAIALVUPA-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
Names and Synonyms
- 3-(Methylthio)Propanoic Acid Synonym
- Propanoic acid, 3-(methylthio)- Synonym
- Propionic acid, 3-(methylthio)- Synonym
- 3-(Methylthio)propanoic acid Synonym
- 3-(Methylthio)propionic acid Synonym
- 3-(Methylmercapto)propionic acid Synonym
- 3-(Methylmercapto)propanoic acid Synonym
- 3-Methylsulfanylpropionic acid Synonym
- 3-Methylthio-1-propanic acid Synonym
- 3-Methylsulfanylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.17 g/mol | CAS Common Chemistry |
| 120.17299999999999 g/mol | RDKit | |
| 120.173 g/mol | RDKit | |
| 120.166 g/mol | chempirical lib | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.158 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 120.024500496 g/mol | RDKit |
| Boiling Point | 102-104 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 120.17 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2S.
