Back to Search
Molecule
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
Identifiers
CAS Registry Number
300-84-5
SMILES
NCCS(=O)O
InChI Key
VVIUBCNYACGLLV-UHFFFAOYSA-N
InChI
InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
Names and Synonyms
- Hypotaurine Synonym
- Ethanesulfinic acid, 2-amino- Synonym
- 2-Aminoethanesulfinic acid Synonym
- Cystaminesulfinic acid Synonym
- Hypotaurine Synonym
- 2-Aminoethylsulfinic acid Synonym
- 2-Aminoethane-1-sulfinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.15 g/mol | CAS Common Chemistry |
| 109.14999999999998 g/mol | RDKit | |
| 109.143 g/mol | chempirical lib | |
| 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 |
| 63.32 Ų | RDKit | |
| LogP | -0.8331999999999997 | RDKit |
| -0.8332 | RDKit | |
| Molar Refractivity | 24.6926 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 109.019749464 g/mol | RDKit |
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
Convert
Quick conversion
MW = 109.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H7NO2S.
