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Molecule
Benzeneethanethiol
CAS: 4410-99-5 · C8H10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4410-99-5
- Molecular Formula
- C8H10S
- Molecular Mass
- 138.24 g/mol
Identifiers
CAS Registry Number
4410-99-5
SMILES
SCCc1ccccc1
InChI Key
ZMRFRBHYXOQLDK-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Names and Synonyms
- Benzeneethanethiol Synonym
- Benzeneethanethiol Synonym
- Ethanethiol, 2-phenyl- Synonym
- Phenethyl mercaptan Synonym
- 2-Phenyl-1-ethanethiol Synonym
- 2-Phenylethyl mercaptan Synonym
- β-Phenylethyl mercaptan Synonym
- Phenethylthiol Synonym
- 2-Phenethylmercaptan Synonym
- 2-Phenylethanethiol Synonym
- NSC 2616 Synonym
- 1-Phenyl-2-mercaptoethane Synonym
- 2-Phenylethylthiol Synonym
- Phenylethyl mercaptan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.24 g/mol | CAS Common Chemistry |
| 138.23499999999999 g/mol | RDKit | |
| 138.235 g/mol | RDKit | |
| 138.228 g/mol | chempirical lib | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.032 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Canonical SMILES | SCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMRFRBHYXOQLDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzeneethanethiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1589 | RDKit |
| Molar Refractivity | 43.99900000000003 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 | 105 °C @ 23 Torr | CAS Common Chemistry |
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
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MW = 138.24 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10S.
