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3,6-Dithia-1,8-Octanediol
CAS: 5244-34-8 | C6H14O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5244-34-8
Molecular Formula:
C6H14O2S2
Molecular Mass:
182.31 g/mol
Names and Synonyms:
3,6-Dithia-1,8-Octanediol
Ethanol, 2,2′-[1,2-ethanediylbis(thio)]bis-
Ethanol, 2,2′-(ethylenedithio)di-
2,2′-[1,2-Ethanediylbis(thio)]bis[ethanol]
1,8-Dihydroxy-3,6-dithiaoctane
3,6-Dithia-1,8-octanediol
1,2-Bis(2-hydroxyethylthio)ethane
1,10-Dioxa-4,7-dithiadecane
1,2-Bis(β-hydroxyethylthio)ethane
Di(β-hydroxyethyl)ethylene disulfide
3,6-Dithiaoctan-1,8-diol
1,8-Dihydroxy-3,6-dithiooctane
2,2′-(Ethylenedithio)diethanol
SZ 3
Dithiotriethylene glycol
1,2-Bis(2-hydroxyethylsulfanyl)ethane
2,2′-Ethylenedithiobis(ethanol)
2,2′-(Ethane-1,2-diylbis(sulfanediyl))diethanol
2-[2-(2-Hydroxyethylsulfanyl)ethylsulfanyl]ethanol
Identifiers:
SMILES:
OCCSCCSCCO
InChI:
InChI=1S/C6H14O2S2/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
Key Properties
Melting Point
56 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.31 g/mol | CAS Common Chemistry |
| 182.30999999999997 g/mol | RDKit | |
| 182.043521688 g/mol | RDKit | |
| Canonical SMILES | OCCSCCSCCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2S2/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PDHFSBXFZGYBIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 3,6-Dithia-1,8-octanediol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.43739999999999984 | RDKit |
| Molar Refractivity | 48.82160000000003 | RDKit |
