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Molecule
Benzyl Mercaptan
CAS: 100-53-8 · C7H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-53-8
- Molecular Formula
- C7H8S
- Molecular Mass
- 124.21 g/mol
Identifiers
CAS Registry Number
100-53-8
SMILES
SCc1ccccc1
InChI Key
UENWRTRMUIOCKN-UHFFFAOYSA-N
InChI
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Names and Synonyms
- Benzyl Mercaptan Common Name
- Benzenemethanethiol Synonym
- α-Toluenethiol Synonym
- Benzyl mercaptan Synonym
- Benzylthiol Synonym
- Thiobenzyl alcohol Synonym
- Phenylmethanethiol Synonym
- α-Mercaptotoluene Synonym
- (Mercaptomethyl)benzene Synonym
- Phenylmethyl mercaptan Synonym
- α-Toluolthiol Synonym
- α-Tolyl mercaptan Synonym
- NSC 41897 Synonym
- GMP 800 Synonym
- Benzyl hydrosulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.21 g/mol | CAS Common Chemistry |
| 124.20799999999996 g/mol | RDKit | |
| 124.208 g/mol | RDKit | |
| 124.201 g/mol | chempirical lib | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.05 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_mercaptan | CAS Common Chemistry |
| Boiling Point | 194-195 °C | CAS Common Chemistry |
| Canonical SMILES | SCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UENWRTRMUIOCKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -30 °C | CAS Common Chemistry |
| Name | Benzyl mercaptan | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.1163999999999996 | RDKit |
| 2.1164 | RDKit | |
| 2.26 | chempirical lib | |
| Molar Refractivity | 39.13200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 124.034671256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 124.21 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8S.
