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Molecule
3,6-Dithia-1,8-Octanediol
CAS: 5244-34-8 · C6H14O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5244-34-8
- Molecular Formula
- C6H14O2S2
- Molecular Mass
- 182.31 g/mol
Identifiers
CAS Registry Number
5244-34-8
SMILES
OCCSCCSCCO
InChI Key
PDHFSBXFZGYBIP-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2S2/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
Names and Synonyms
- 3,6-Dithia-1,8-Octanediol Systematic Name
- Ethanol, 2,2′-[1,2-ethanediylbis(thio)]bis- Synonym
- Ethanol, 2,2′-(ethylenedithio)di- Synonym
- 2,2′-[1,2-Ethanediylbis(thio)]bis[ethanol] Synonym
- 1,8-Dihydroxy-3,6-dithiaoctane Synonym
- 3,6-Dithia-1,8-octanediol Synonym
- 1,2-Bis(2-hydroxyethylthio)ethane Synonym
- 1,10-Dioxa-4,7-dithiadecane Synonym
- 1,2-Bis(β-hydroxyethylthio)ethane Synonym
- Di(β-hydroxyethyl)ethylene disulfide Synonym
- 3,6-Dithiaoctan-1,8-diol Synonym
- 1,8-Dihydroxy-3,6-dithiooctane Synonym
- 2,2′-(Ethylenedithio)diethanol Synonym
- SZ 3 Synonym
- Dithiotriethylene glycol Synonym
- 1,2-Bis(2-hydroxyethylsulfanyl)ethane Synonym
- 2,2′-Ethylenedithiobis(ethanol) Synonym
- 2,2′-(Ethane-1,2-diylbis(sulfanediyl))diethanol Synonym
- 2-[2-(2-Hydroxyethylsulfanyl)ethylsulfanyl]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.31 g/mol | CAS Common Chemistry |
| 182.30999999999997 g/mol | RDKit | |
| 182.296 g/mol | chempirical lib | |
| 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 |
| 0.4374 | RDKit | |
| Molar Refractivity | 48.82160000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 182.043521688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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.
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MW = 182.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O2S2.
