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Molecule
3-Mercaptopropionic Acid
CAS: 107-96-0 · C3H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 107-96-0
- Molecular Formula
- C3H6O2S
- Molecular Mass
- 106.15 g/mol
Identifiers
CAS Registry Number
107-96-0
SMILES
O=C(O)CCS
InChI Key
DKIDEFUBRARXTE-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
Names and Synonyms
- 3-Mercaptopropionic Acid Systematic Name
- Propanoic acid, 3-mercapto- Synonym
- Propionic acid, 3-mercapto- Synonym
- Propionic acid, β-mercapto- Synonym
- 3-Mercaptopropanoic acid Synonym
- 3-Mercaptopropionic acid Synonym
- β-Mercaptopropionic acid Synonym
- β-Thiopropionic acid Synonym
- 3-Thiopropionic acid Synonym
- Mercaptopropionic acid Synonym
- 3-Thiopropanoic acid Synonym
- β-Mercaptopropanoic acid Synonym
- MPA Synonym
- Thiohydracrylic acid Synonym
- 2-Mercaptoethanecarboxylic acid Synonym
- NSC 437 Synonym
- NSC 45157 Synonym
- BMPA (thiol) Synonym
- BMPA Synonym
- 3-Sulfanylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.15 g/mol | CAS Common Chemistry |
| 106.146 g/mol | RDKit | |
| 106.139 g/mol | chempirical lib | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.218 g/cm3 @ 21 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Mercaptopropionic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCS | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=DKIDEFUBRARXTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16.8 °C | CAS Common Chemistry |
| Name | 3-Mercaptopropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.3909000000000001 | RDKit |
| 0.3909 | RDKit | |
| Molar Refractivity | 26.105799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 106.008850432 g/mol | RDKit |
| Boiling Point | 111 °C @ 15 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
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Quick conversion
MW = 106.15 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O2S.
