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Molecule
3-(Acetylthio)-2-Methylpropanoic Acid
CAS: 33325-40-5 · C6H10O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33325-40-5
- Molecular Formula
- C6H10O3S
- Molecular Mass
- 162.21 g/mol
Identifiers
CAS Registry Number
33325-40-5
SMILES
CC(=O)SCC(C)C(=O)O
InChI Key
VFVHNRJEYQGRGE-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)
Names and Synonyms
- 3-(Acetylthio)-2-Methylpropanoic Acid Systematic Name
- Propanoic acid, 3-(acetylthio)-2-methyl- Synonym
- Propionic acid, 3-mercapto-2-methyl-, acetate Synonym
- 3-(Acetylthio)-2-methylpropanoic acid Synonym
- 3-(Acetylthio)-2-methylpropionic acid Synonym
- 2-(Acetylthiomethyl)propanoic acid Synonym
- 3-Mercapto-2-methylpropionic acid acetate Synonym
- (±)-3-Acetylthio-2-methylpropionic acid Synonym
- (RS)-3-Acetylthio-2-methylpropionic acid Synonym
- 3-Acetylsulfanyl-2-methylpropionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.21 g/mol | CAS Common Chemistry |
| 162.20999999999998 g/mol | RDKit | |
| 162.203 g/mol | chempirical lib | |
| Canonical SMILES | O=C(SCC(C(=O)O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VFVHNRJEYQGRGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-40.5 °C | CAS Common Chemistry |
| Name | 3-(Acetylthio)-2-methylpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.9868000000000001 | RDKit |
| 0.9868 | RDKit | |
| Molar Refractivity | 39.9388 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 162.03506518 g/mol | RDKit |
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
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40
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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MW = 162.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3S.
