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Rel-(2R,3S)-3-Mercapto-2-Butanol
CAS: 37887-04-0 | C4H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37887-04-0
Molecular Formula:
C4H10OS
Molecular Weight:
106.19000000000001 g/mol
Names and Synonyms:
Rel-(2R,3S)-3-Mercapto-2-Butanol
2-Butanol, 3-mercapto-, (2R,3S)-rel-
2-Butanol, 3-mercapto-, (R*,S*)-
rel-(2R,3S)-3-Mercapto-2-butanol
Identifiers:
SMILES:
C[C@H](O)[C@@H](C)S
InChI:
InChI=1/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+/s2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 106.19 g/mol | Legacy Database |
| cas-canonical-smile | OC(C)C(S)C None | Legacy Database |
| cas-inchi | InChI=1/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+/s2 None | Legacy Database |
| cas-inchi-key | InChIKey=MJQWABQELVFQJL-PWECYVOMNA-N None | Legacy Database |
| cas-name | rel-(2R,3S)-3-Mercapto-2-butanol None | Legacy Database |
| LogP | 0.6855 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.19000000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.04523594 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.128799999999988 | RDKit |
