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Molecule
3-Mercapto-2-Butanol
CAS: 54812-86-1 · C4H10OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54812-86-1
- Molecular Formula
- C4H10OS
- Molecular Mass
- 106.19 g/mol
Identifiers
CAS Registry Number
54812-86-1
SMILES
CC(O)C(C)S
InChI Key
MJQWABQELVFQJL-UHFFFAOYSA-N
InChI
InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3
Names and Synonyms
- 3-Mercapto-2-Butanol Systematic Name
- 2-Butanol, 3-mercapto- Synonym
- 3-Mercapto-2-butanol Synonym
- 2-Mercapto-3-butanol Synonym
- 1,2-Dimethyl-2-mercaptoethanol Synonym
- 3-Sulfanylbutan-2-ol Synonym
- 2-Mercapto-3-hydroxybutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.19 g/mol | CAS Common Chemistry |
| 106.19000000000001 g/mol | RDKit | |
| 106.183 g/mol | chempirical lib | |
| Canonical SMILES | OC(C)C(S)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MJQWABQELVFQJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Mercapto-2-butanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.6855 | RDKit |
| Molar Refractivity | 30.128799999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 106.04523594 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
External Resources
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MW = 106.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10OS.
