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Triphenylmethanethiol
CAS: 3695-77-0 | C19H16S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3695-77-0
Molecular Formula:
C19H16S
Molecular Mass:
276.40 g/mol
Names and Synonyms:
Triphenylmethanethiol
Benzenemethanethiol, α,α-diphenyl-
Triphenylmethyl mercaptan
Triphenylmethanethiol
Triphenylmethylthiol
NSC 22520
Hydrotriphenylsulfur
Methanethiol, triphenyl-
α,α-Diphenylbenzenemethanethiol
Tritylthiol
Trityl mercaptan
Identifiers:
SMILES:
SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C19H16S/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H
Key Properties
Melting Point
107 °C
CAS Common Chemistry
Density
1.21 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 | 276.40 g/mol | CAS Common Chemistry |
| 276.404 g/mol | RDKit | |
| 276.097271512 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.214 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triphenylmethanethiol | CAS Common Chemistry |
| Canonical SMILES | SC(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H16S/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H | CAS Common Chemistry |
| InChI Key | InChIKey=JQZIKLPHXXBMCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | Triphenylmethanethiol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.908300000000004 | RDKit |
| Molar Refractivity | 88.19400000000003 | RDKit |
