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Molecule
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 Mass
- 122.26 g/mol
Identifiers
CAS Registry Number
4532-64-3
SMILES
CC(S)C(C)S
InChI Key
TWWSEEHCVDRRRI-UHFFFAOYSA-N
InChI
InChI=1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3
Names and Synonyms
- 2,3-Butanedithiol Synonym
- 2,3-Butanedithiol Synonym
- 2,3-Dimercaptobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.26 g/mol | CAS Common Chemistry |
| 122.258 g/mol | RDKit | |
| 122.244 g/mol | chempirical lib | |
| Canonical SMILES | SC(C)C(S)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TWWSEEHCVDRRRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Butanedithiol | 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 | 0.0 Ų | RDKit |
| LogP | 1.6229999999999998 | RDKit |
| 1.623 | RDKit | |
| Molar Refractivity | 36.896 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 122.02239232 g/mol | RDKit |
| Boiling Point | 86-87 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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.
External Resources
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MW = 122.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10S2.
