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2,3-Butanedithiol
CAS: 4532-64-3 | C4H10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4532-64-3
Molecular Formula:
C4H10S2
Molecular Weight:
122.258 g/mol
Names and Synonyms:
2,3-Butanedithiol
2,3-Butanedithiol
2,3-Dimercaptobutane
Identifiers:
SMILES:
CC(S)C(C)S
InChI:
InChI=1S/C4H10S2/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
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.258 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.02239232 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 | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6229999999999998 | RDKit |
| cas-boiling-point | 86-87 °C @ Press: 50 Torr None | Legacy Database |
| cas-canonical-smile | SC(C)C(S)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=TWWSEEHCVDRRRI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,3-Butanedithiol None | Legacy Database |
| molecular_mass | 122.26 g/mol | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.896 | RDKit |
