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Molecule
2-(Methylthio)Ethanol
CAS: 5271-38-5 · C3H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5271-38-5
- Molecular Formula
- C3H8OS
- Molecular Mass
- 92.16 g/mol
Identifiers
CAS Registry Number
5271-38-5
SMILES
CSCCO
InChI Key
WBBPRCNXBQTYLF-UHFFFAOYSA-N
InChI
InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
Names and Synonyms
- 2-(Methylthio)Ethanol Synonym
- Ethanol, 2-(methylthio)- Synonym
- 2-(Methylthio)ethanol Synonym
- 2-Hydroxyethyl methyl sulfide Synonym
- 2-Methylmercaptoethanol Synonym
- Hydroxyethyl methyl sulfide Synonym
- S-Methylmercaptoethanol Synonym
- β-Methylmercaptoethanol Synonym
- β-(Methylthio)ethanol Synonym
- β-Hydroxyethyl methyl sulfide Synonym
- Methyl 2-hydroxyethyl sulfide Synonym
- 2-Methanesulfanylethanol Synonym
- 2-(Methylsulfanyl)ethanol Synonym
- NSC 1902 Synonym
- 2-(Methylthio)ethyl alcohol Synonym
- 2-Methylsulfanyl-1-ethanol Synonym
- 2-(Methylthio)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.16 g/mol | CAS Common Chemistry |
| 92.163 g/mol | RDKit | |
| 92.156 g/mol | chempirical lib | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.6040 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OCCSC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WBBPRCNXBQTYLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Methylthio)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.34169999999999995 | RDKit |
| 0.3417 | RDKit | |
| Molar Refractivity | 25.46779999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 92.029585876 g/mol | RDKit |
| Boiling Point | 80.5-81 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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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MW = 92.16 g/mol; density = 1.600 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8OS.
