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4-Methylbenzyl Mercaptan
CAS: 4498-99-1 | C8H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4498-99-1
Molecular Formula:
C8H10S
Molecular Weight:
138.235 g/mol
Names and Synonyms:
4-Methylbenzyl Mercaptan
(p-Methylphenyl)methanethiol
(4-Methylphenyl)methanethiol
NSC 79870
(4-Tolyl)methanethiol
p-Tolylmethanethiol
p-Tolylmethyl mercaptan
4-Methylbenzyl mercaptan
4-Methyltoluene-α-thiol
p-Toluenemethanethiol
p-Methylbenzyl mercaptan
4-Methylbenzenemethanethiol
Methanethiol, p-tolyl-
Benzenemethanethiol, 4-methyl-
Identifiers:
SMILES:
Cc1ccc(CS)cc1
InChI:
InChI=1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.235 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.05032132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.4248200000000004 | RDKit |
| cas-boiling-point | 93 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | SCC1=CC=C(C=C1)C None | Legacy Database |
| cas-density | 1.034 g/cm3 @ Temp: 23 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AGFYZLVFPSGUIX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 76 °C None | Legacy Database |
| cas-name | 4-Methylbenzyl mercaptan None | Legacy Database |
| molecular_mass | 138.24 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.86900000000002 | RDKit |
