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Molecule
4-Methylbenzyl Mercaptan
CAS: 4498-99-1 · C8H10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4498-99-1
- Molecular Formula
- C8H10S
- Molecular Mass
- 138.24 g/mol
Identifiers
CAS Registry Number
4498-99-1
SMILES
Cc1ccc(CS)cc1
InChI Key
AGFYZLVFPSGUIX-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
Names and Synonyms
- 4-Methylbenzyl Mercaptan Systematic Name
- Benzenemethanethiol, 4-methyl- Synonym
- Methanethiol, p-tolyl- Synonym
- 4-Methylbenzenemethanethiol Synonym
- p-Methylbenzyl mercaptan Synonym
- p-Toluenemethanethiol Synonym
- 4-Methyltoluene-α-thiol Synonym
- 4-Methylbenzyl mercaptan Synonym
- p-Tolylmethyl mercaptan Synonym
- p-Tolylmethanethiol Synonym
- (4-Tolyl)methanethiol Synonym
- NSC 79870 Synonym
- (4-Methylphenyl)methanethiol Synonym
- (p-Methylphenyl)methanethiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.24 g/mol | CAS Common Chemistry |
| 138.235 g/mol | RDKit | |
| 138.228 g/mol | chempirical lib | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.034 g/cm3 @ 23 °C | 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 |
| 2.4248 | RDKit | |
| 2.65 | chempirical lib | |
| Molar Refractivity | 43.86900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 138.05032132 g/mol | RDKit |
| Boiling Point | 93 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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Quick conversion
MW = 138.24 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10S.
