Back to Search
Molecule
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
Identifiers
CAS Registry Number
3695-77-0
SMILES
SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
JQZIKLPHXXBMCA-UHFFFAOYSA-N
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
Names and Synonyms
- Triphenylmethanethiol Common Name
- Benzenemethanethiol, α,α-diphenyl- Synonym
- Triphenylmethyl mercaptan Synonym
- Triphenylmethanethiol Synonym
- Triphenylmethylthiol Synonym
- NSC 22520 Synonym
- Hydrotriphenylsulfur Synonym
- Methanethiol, triphenyl- Synonym
- α,α-Diphenylbenzenemethanethiol Synonym
- Tritylthiol Synonym
- Trityl mercaptan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.40 g/mol | CAS Common Chemistry |
| 276.404 g/mol | RDKit | |
| 276.397 g/mol | chempirical lib | |
| 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 |
| 4.9083 | RDKit | |
| Molar Refractivity | 88.19400000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 276.097271512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 276.40 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
