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Molecule
1,1′-Thiobis(2-Naphthol)
CAS: 17096-15-0 · C20H14O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17096-15-0
- Molecular Formula
- C20H14O2S
- Molecular Mass
- 318.40 g/mol
Identifiers
CAS Registry Number
17096-15-0
SMILES
Oc1ccc2ccccc2c1Sc1c(O)ccc2ccccc12
InChI Key
HGYMQZVPTMKXGI-UHFFFAOYSA-N
InChI
InChI=1S/C20H14O2S/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
Names and Synonyms
- 1,1′-Thiobis(2-Naphthol) Systematic Name
- 2-Naphthalenol, 1,1′-thiobis- Synonym
- 2-Naphthol, 1,1′-thiodi- Synonym
- 1,1′-Thiobis[2-naphthalenol] Synonym
- 1,1′-Thiobis(β-naphthol) Synonym
- 1,1′-Thiobis(2-naphthol) Synonym
- 1,1′-Thiodi-β-naphthol Synonym
- Bis(2-hydroxy-1-naphthyl) sulfide Synonym
- NSC 11877 Synonym
- Thiobis(2,2′-naphthol) Synonym
- 1,1′-Thiobis(naphthalen-2-ol) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.40 g/mol | CAS Common Chemistry |
| 318.397 g/mol | RDKit | |
| 320.283 g/mol | chempirical lib | |
| Canonical SMILES | OC=1C=CC=2C=CC=CC2C1SC3=C(O)C=CC=4C=CC=CC43 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14O2S/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H | CAS Common Chemistry |
| InChI Key | InChIKey=HGYMQZVPTMKXGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212 °C | CAS Common Chemistry |
| Name | 1,1′-Thiobis(2-naphthol) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 5.555400000000003 | RDKit |
| 5.5554 | RDKit | |
| Molar Refractivity | 95.3486 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 318.07145068799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 318.40 g/mol. Edit any field — others recompute live.
