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3-Mercapto-2-Butanol
CAS: 54812-86-1 | C4H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54812-86-1
Molecular Formula:
C4H10OS
Molecular Mass:
106.19 g/mol
Names and Synonyms:
3-Mercapto-2-Butanol
2-Butanol, 3-mercapto-
3-Mercapto-2-butanol
2-Mercapto-3-butanol
1,2-Dimethyl-2-mercaptoethanol
3-Sulfanylbutan-2-ol
2-Mercapto-3-hydroxybutane
Identifiers:
SMILES:
CC(O)C(C)S
InChI:
InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.19 g/mol | CAS Common Chemistry |
| 106.19000000000001 g/mol | RDKit | |
| 106.04523594 g/mol | RDKit | |
| 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 | RDKit |
