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1,1′-Thiobis(2-Naphthol)
CAS: 17096-15-0 | C20H14O2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
17096-15-0
Molecular Formula:
C20H14O2S
Molecular Mass:
318.40 g/mol
Names and Synonyms:
1,1′-Thiobis(2-Naphthol)
2-Naphthalenol, 1,1′-thiobis-
2-Naphthol, 1,1′-thiodi-
1,1′-Thiobis[2-naphthalenol]
1,1′-Thiobis(β-naphthol)
1,1′-Thiobis(2-naphthol)
1,1′-Thiodi-β-naphthol
Bis(2-hydroxy-1-naphthyl) sulfide
NSC 11877
Thiobis(2,2′-naphthol)
1,1′-Thiobis(naphthalen-2-ol)
Identifiers:
SMILES:
Oc1ccc2ccccc2c1Sc1c(O)ccc2ccccc12
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
Key Properties
Melting Point
212 °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 | 318.40 g/mol | CAS Common Chemistry |
| 318.397 g/mol | RDKit | |
| 318.07145068799997 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 95.3486 | RDKit |
