Back to Search
Homotaurine
CAS: 3687-18-1 | C3H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3687-18-1
Molecular Formula:
C3H9NO3S
Molecular Mass:
139.18 g/mol
Names and Synonyms:
Homotaurine
1-Propanesulfonic acid, 3-amino-
3-Amino-1-propanesulfonic acid
3-Aminopropanesulfonic acid
Homotaurine
γ-Aminopropylsulfonic acid
3-Aminopropiosulfonic acid
3-Sulfopropylamine
3-Amino-1-propanesulfonate
NSC 77071
NC 758
Tramiprosate
Alzhemed
3-Azaniumylpropane-1-sulfonate
Identifiers:
SMILES:
NCCCS(=O)(=O)O
InChI:
InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)
Key Properties
Melting Point
292 °C
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 | 139.18 g/mol | CAS Common Chemistry |
| 139.176 g/mol | RDKit | |
| 139.030314148 g/mol | RDKit | |
| 139.169 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Homotaurine | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=SNKZJIOFVMKAOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 292 °C | CAS Common Chemistry |
| Name | 3-Aminopropanesulfonic acid | CAS Common Chemistry |
| Homotaurine | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 4 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| 3 | chempirical lib | |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| 112.39 Ų | chempirical lib | |
| LogP | -0.7769999999999997 | RDKit |
| -0.777 | RDKit | |
| 0.79 | chempirical lib | |
| Molar Refractivity | 30.086999999999996 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
Related Molecules
Other compounds with formula C3H9NO3S
