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Molecule
(Methylthio)Acetic Acid
CAS: 2444-37-3 · C3H6O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2444-37-3
- Molecular Formula
- C3H6O2S
- Molecular Mass
- 106.15 g/mol
Identifiers
CAS Registry Number
2444-37-3
SMILES
CSCC(=O)O
InChI Key
HGTBAIVLETUVCG-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
Names and Synonyms
- (Methylthio)Acetic Acid Synonym
- Acetic acid, 2-(methylthio)- Synonym
- Acetic acid, (methylthio)- Synonym
- 2-(Methylthio)acetic acid Synonym
- S-Methylthioglycolic acid Synonym
- (Methylmercapto)acetic acid Synonym
- 2-(Methylthio)ethanoic acid Synonym
- α-(Methylthio)acetic acid Synonym
- (Methylsulfenyl)acetic acid Synonym
- (Methylthio)acetic acid Synonym
- Methylsulfanylacetic acid Synonym
- NSC 263480 Synonym
- 2-Methylmercaptoacetic acid Synonym
- 2-Methylsulfanylacetic acid Synonym
- 2-(Methylsulfanyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.15 g/mol | CAS Common Chemistry |
| 106.14599999999999 g/mol | RDKit | |
| 106.146 g/mol | RDKit | |
| 106.139 g/mol | chempirical lib | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.227 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CSC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=HGTBAIVLETUVCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Methylthio)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.434 | RDKit |
| Molar Refractivity | 26.01779999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 106.008850432 g/mol | RDKit |
| Boiling Point | 107 °C @ 9.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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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Quick conversion
MW = 106.15 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O2S.
