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Dithiothreitol
CAS: 27565-41-9 | C4H10O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27565-41-9
Molecular Formula:
C4H10O2S2
Molecular Weight:
154.256 g/mol
Names and Synonyms:
Dithiothreitol
Mucolyse
threo-2,3-Dihydroxy-1,4-dithiolbutane
DTT (threitol derivative)
Reagents, Cleland's
(±)-1,4-Dimercapto-2,3-butanediol
DL-1,4-Dimercapto-2,3-dihydroxybutane
1,4-Dithio-DL-threitol
(±)-Dithiothreitol
DL-1,4-Dithiothreitol
rac-Dithiothreitol
DL-Dithiothreitol
WR 34678
threo-1,4-Dimercapto-2,3-butanediol
DTT
Sputolysin
Cleland's reagent
threo-2,3-Dihydroxy-1,4-butanedithiol
Dithiothreitol
1,4-Dithiothreitol
rel-(2R,3R)-1,4-Dimercapto-2,3-butanediol
2,3-Butanediol, 1,4-dimercapto-, (R*,R*)-
Threitol, 1,4-dithio-
2,3-Butanediol, 1,4-dimercapto-, (2R,3R)-rel-
Identifiers:
SMILES:
O[C@@H](CS)[C@@H](O)CS
InChI:
InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.26 g/mol | Legacy Database |
| cas-boiling-point | 127.5 °C | Legacy Database | |
| cas-canonical-smile | OC(CS)C(O)CS | Legacy Database | |
| cas-inchi | InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/s2 | Legacy Database | |
| cas-inchi-key | InChIKey=VHJLVAABSRFDPM-SEFKMRKONA-N | Legacy Database | |
| cas-melting-point | 42.5 °C | Legacy Database | |
| cas-name | Dithiothreitol | Legacy Database | |
| LogP | -0.43220000000000003 | RDKit | |
| Molecular | Molecular Weight | 154.256 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.01222156 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 40.46 Ų | RDKit |
| Molar | Molar Refractivity | 39.719600000000014 | RDKit |
