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Thiophenol
CAS: 108-98-5 | C6H6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-98-5
Molecular Formula:
C6H6S
Molecular Mass:
110.18 g/mol
Names and Synonyms:
Thiophenol
Benzenethiol
Phenol, thio-
Phenyl mercaptan
Thiophenol
Mercaptobenzene
Phenylthiol
NSC 6953
Phenyl hydrosulfide
Identifiers:
SMILES:
Sc1ccccc1
InChI:
InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
Key Properties
Boiling Point
168.3 °C
CAS Common Chemistry
Melting Point
-14.9 °C
CAS Common Chemistry
Density
1.07 g/cm³
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 | 110.18 g/mol | CAS Common Chemistry |
| 110.18099999999997 g/mol | RDKit | |
| 110.019021192 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0728 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiophenol | CAS Common Chemistry |
| Boiling Point | 168.3 °C | CAS Common Chemistry |
| Canonical SMILES | SC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H | CAS Common Chemistry |
| InChI Key | InChIKey=RMVRSNDYEFQCLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -14.9 °C | CAS Common Chemistry |
| Name | Thiophenol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9752999999999996 | RDKit |
| Molar Refractivity | 33.694 | RDKit |
