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Molecule
6,6′-Dithiobis[2-Naphthalenol]
CAS: 6088-51-3 · C20H14O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6088-51-3
- Molecular Formula
- C20H14O2S2
- Molecular Mass
- 350.46 g/mol
Identifiers
CAS Registry Number
6088-51-3
SMILES
Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1
InChI Key
AHXGXXJEEHFHDK-UHFFFAOYSA-N
InChI
InChI=1S/C20H14O2S2/c21-17-5-1-15-11-19(7-3-13(15)9-17)23-24-20-8-4-14-10-18(22)6-2-16(14)12-20/h1-12,21-22H
Names and Synonyms
- 6,6′-Dithiobis[2-Naphthalenol] Systematic Name
- 2-Naphthalenol, 6,6′-dithiobis- Synonym
- 2-Naphthol, 6,6′-dithiodi- Synonym
- 6,6′-Dithiobis[2-naphthalenol] Synonym
- 2,2′-Dihydroxy-6,6′-dinaphthyl disulfide Synonym
- DDD (analytical) Synonym
- (6,6′-Dihydroxy-2,2′-dinaphthyl)disulfide Synonym
- NSC 87629 Synonym
- 6,6′-Dithiodi(2-naphthol) Synonym
- Bis(6-hydroxy-2-naphthyl)disulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.46 g/mol | CAS Common Chemistry |
| 350.46400000000006 g/mol | RDKit | |
| 350.464 g/mol | RDKit | |
| 352.343 g/mol | chempirical lib | |
| Canonical SMILES | OC=1C=CC2=CC(SSC3=CC=C4C=C(O)C=CC4=C3)=CC=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14O2S2/c21-17-5-1-15-11-19(7-3-13(15)9-17)23-24-20-8-4-14-10-18(22)6-2-16(14)12-20/h1-12,21-22H | CAS Common Chemistry |
| InChI Key | InChIKey=AHXGXXJEEHFHDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-221 °C | CAS Common Chemistry |
| Name | 6,6′-Dithiobis[2-naphthalenol] | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 6.203600000000004 | RDKit |
| 6.2036 | RDKit | |
| Molar Refractivity | 102.93960000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 350.043521688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 350.46 g/mol. Edit any field — others recompute live.
