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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 Mass:
109.15 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)
Key Properties
Melting Point
175-177 °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 | 109.15 g/mol | CAS Common Chemistry |
| 109.14999999999998 g/mol | RDKit | |
| 109.019749464 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hypotaurine | CAS Common Chemistry |
| Canonical SMILES | O=S(O)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=VVIUBCNYACGLLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-177 °C | CAS Common Chemistry |
| Name | Hypotaurine | 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 | 63.32000000000001 Ų | RDKit |
| LogP | -0.8331999999999997 | RDKit |
| Molar Refractivity | 24.6926 | RDKit |
