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Molecule
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 Mass
- 120.17 g/mol
Identifiers
CAS Registry Number
627-04-3
SMILES
CCSCC(=O)O
InChI Key
VJIKFWJCVWFZIN-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)
Names and Synonyms
- 2-(Ethylthio)Acetic Acid Synonym
- Acetic acid, 2-(ethylthio)- Synonym
- Acetic acid, (ethylthio)- Synonym
- 2-(Ethylthio)acetic acid Synonym
- Carboxymethyl ethyl sulfide Synonym
- S-(Carboxymethyl)ethyl mercaptan Synonym
- (Ethylmercapto)acetic acid Synonym
- Ethylthioacetic acid Synonym
- NSC 75118 Synonym
- Ethylsulfanylacetic acid Synonym
- 2-(Ethylthio)ethanoic acid Synonym
- 2-(Ethylsulfanyl)acetic acid Synonym
- 2-Ethylsulfanylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.17 g/mol | CAS Common Chemistry |
| 120.17299999999999 g/mol | RDKit | |
| 120.173 g/mol | RDKit | |
| 120.166 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CSCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=VJIKFWJCVWFZIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -8.5 °C | CAS Common Chemistry |
| Name | 2-(Ethylthio)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.8241 | RDKit |
| Molar Refractivity | 30.634799999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 120.024500496 g/mol | RDKit |
| Boiling Point | 118 °C @ 11 Torr | CAS Common Chemistry |
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
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 120.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2S.
