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Hypotaurine
CAS: 300-84-5 | C2H7NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
300-84-5
Molecular Formula:
C2H7NO2S
Molecular Weight:
109.14999999999998 g/mol
Names and Synonyms:
Hypotaurine
Ethanesulfinic acid, 2-amino-
2-Aminoethanesulfinic acid
Cystaminesulfinic acid
Hypotaurine
2-Aminoethylsulfinic acid
2-Aminoethane-1-sulfinic acid
Identifiers:
SMILES:
NCCS(=O)O
InChI:
InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(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 | 109.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Hypotaurine None | Legacy Database |
| cas-canonical-smile | O=S(O)CCN None | Legacy Database |
| cas-inchi | InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=VVIUBCNYACGLLV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 175-177 °C None | Legacy Database |
| cas-name | Hypotaurine None | Legacy Database |
| wikipedia-name | Hypotaurine None | Legacy Database |
| LogP | -0.8331999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.14999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.019749464 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 | 63.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.6926 | RDKit |
