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2-(Ethylthio)Acetic Acid
CAS: 627-04-3 | C4H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-04-3
Molecular Formula:
C4H8O2S
Molecular Weight:
120.17299999999999 g/mol
Names and Synonyms:
2-(Ethylthio)Acetic Acid
Acetic acid, 2-(ethylthio)-
Acetic acid, (ethylthio)-
2-(Ethylthio)acetic acid
Carboxymethyl ethyl sulfide
S-(Carboxymethyl)ethyl mercaptan
(Ethylmercapto)acetic acid
Ethylthioacetic acid
NSC 75118
Ethylsulfanylacetic acid
2-(Ethylthio)ethanoic acid
2-(Ethylsulfanyl)acetic acid
2-Ethylsulfanylacetic acid
Identifiers:
SMILES:
CCSCC(=O)O
InChI:
InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.17299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.024500496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8241 | RDKit |
| molecular_mass | 120.17 g/mol | Legacy Database |
| cas-boiling-point | 118 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CSCC None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=VJIKFWJCVWFZIN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -8.5 °C None | Legacy Database |
| cas-name | 2-(Ethylthio)acetic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.634799999999988 | RDKit |
