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(Methylthio)Acetic Acid
CAS: 2444-37-3 | C3H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2444-37-3
Molecular Formula:
C3H6O2S
Molecular Weight:
106.14599999999999 g/mol
Names and Synonyms:
(Methylthio)Acetic Acid
Acetic acid, 2-(methylthio)-
Acetic acid, (methylthio)-
2-(Methylthio)acetic acid
S-Methylthioglycolic acid
(Methylmercapto)acetic acid
2-(Methylthio)ethanoic acid
α-(Methylthio)acetic acid
(Methylsulfenyl)acetic acid
(Methylthio)acetic acid
Methylsulfanylacetic acid
NSC 263480
2-Methylmercaptoacetic acid
2-Methylsulfanylacetic acid
2-(Methylsulfanyl)acetic acid
Identifiers:
SMILES:
CSCC(=O)O
InChI:
InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(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 |
| LogP | 0.434 | RDKit |
| density | 1.23 g/cm³ | Legacy Database |
| cas-boiling-point | 107 °C @ Press: 9.5 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CSC None | Legacy Database |
| cas-density | 1.227 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=HGTBAIVLETUVCG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (Methylthio)acetic acid None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.14599999999999 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 | 1 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 | 26.01779999999999 | RDKit |
