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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 Mass:
138.24 g/mol
Names and Synonyms:
4-Methylbenzyl Mercaptan
Benzenemethanethiol, 4-methyl-
Methanethiol, p-tolyl-
4-Methylbenzenemethanethiol
p-Methylbenzyl mercaptan
p-Toluenemethanethiol
4-Methyltoluene-α-thiol
4-Methylbenzyl mercaptan
p-Tolylmethyl mercaptan
p-Tolylmethanethiol
(4-Tolyl)methanethiol
NSC 79870
(4-Methylphenyl)methanethiol
(p-Methylphenyl)methanethiol
Identifiers:
SMILES:
Cc1ccc(CS)cc1
InChI:
InChI=1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
Key Properties
Boiling Point
93 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
76 °C
CAS Common Chemistry
Density
1.03 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 | 138.24 g/mol | CAS Common Chemistry |
| 138.235 g/mol | RDKit | |
| 138.05032132 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.034 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Boiling Point | 93 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | SCC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AGFYZLVFPSGUIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | 4-Methylbenzyl mercaptan | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4248200000000004 | RDKit |
| Molar Refractivity | 43.86900000000002 | RDKit |
