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Molecule
2-Naphthalenethiol
CAS: 91-60-1 · C10H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 91-60-1
- Molecular Formula
- C10H8S
- Molecular Mass
- 160.24 g/mol
Identifiers
CAS Registry Number
91-60-1
SMILES
Sc1ccc2ccccc2c1
InChI Key
RFCQDOVPMUSZMN-UHFFFAOYSA-N
InChI
InChI=1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
Names and Synonyms
- 2-Naphthalenethiol Synonym
- 2-Naphthalenethiol Synonym
- RPA 2 Synonym
- 2-Mercaptonaphthalene Synonym
- β-Naphthyl mercaptan Synonym
- 2-Naphthyl mercaptan Synonym
- β-Thionaphthol Synonym
- β-Mercaptonaphthalene Synonym
- β-Naphthalenethiol Synonym
- 2-Thionaphthol Synonym
- Vulcamel TBN Synonym
- Renacit 1 Synonym
- NSC 4749 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.24 g/mol | CAS Common Chemistry |
| 160.24099999999999 g/mol | RDKit | |
| 160.241 g/mol | RDKit | |
| 162.127 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Naphthalenethiol | CAS Common Chemistry |
| Boiling Point | 288 °C | CAS Common Chemistry |
| Canonical SMILES | SC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H | CAS Common Chemistry |
| InChI Key | InChIKey=RFCQDOVPMUSZMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81 °C | CAS Common Chemistry |
| Name | 2-Naphthalenethiol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1285000000000007 | RDKit |
| 3.1285 | RDKit | |
| Molar Refractivity | 51.20000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 160.034671256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 160.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8S.
