Back to Search
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 Weight:
106.146 g/mol
Names and Synonyms:
3-Mercaptopropionic Acid
3-Sulfanylpropanoic acid
BMPA
BMPA (thiol)
NSC 45157
NSC 437
2-Mercaptoethanecarboxylic acid
Thiohydracrylic acid
MPA
β-Mercaptopropanoic acid
3-Thiopropanoic acid
Mercaptopropionic acid
3-Thiopropionic acid
β-Thiopropionic acid
β-Mercaptopropionic acid
3-Mercaptopropionic acid
3-Mercaptopropanoic acid
Propionic acid, β-mercapto-
Propionic acid, 3-mercapto-
Propanoic acid, 3-mercapto-
Identifiers:
SMILES:
O=C(O)CCS
InChI:
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
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 | 106.15 g/mol | Legacy Database |
| density | 1.22 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Mercaptopropionic_acid None | Legacy Database |
| cas-boiling-point | 111 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CCS None | Legacy Database |
| cas-density | 1.218 g/cm3 @ Temp: 21 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=DKIDEFUBRARXTE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 16.8 °C None | Legacy Database |
| cas-name | 3-Mercaptopropionic acid None | Legacy Database |
| wikipedia-name | 3-Mercaptopropionic acid None | Legacy Database |
| LogP | 0.3909000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.146 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.008850432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 26.105799999999995 | RDKit |
