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Molecule
1,4-Butanedithiol
CAS: 1191-08-8 · C4H10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1191-08-8
- Molecular Formula
- C4H10S2
- Molecular Mass
- 122.26 g/mol
Identifiers
CAS Registry Number
1191-08-8
SMILES
SCCCCS
InChI Key
SMTOKHQOVJRXLK-UHFFFAOYSA-N
InChI
InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2
Names and Synonyms
- 1,4-Butanedithiol Systematic Name
- 1,4-Butanedithiol Synonym
- Tetramethylenedithiol Synonym
- 1,4-Dimercaptobutane Synonym
- NSC 60198 Synonym
- 1,4-Dithiolbutane 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 | |
| Boiling Point | 195.5 °C | CAS Common Chemistry |
| Canonical SMILES | SCCCCS | CAS Common Chemistry |
| InChI | InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SMTOKHQOVJRXLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -53.9 °C | CAS Common Chemistry |
| Name | 1,4-Butanedithiol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.6261999999999999 | RDKit |
| 1.6262 | RDKit | |
| Molar Refractivity | 36.940000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 122.02239232 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
