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Benzeneethanethiol
CAS: 4410-99-5 | C8H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4410-99-5
Molecular Formula:
C8H10S
Molecular Mass:
138.24 g/mol
Names and Synonyms:
Benzeneethanethiol
Benzeneethanethiol
Ethanethiol, 2-phenyl-
Phenethyl mercaptan
2-Phenyl-1-ethanethiol
2-Phenylethyl mercaptan
β-Phenylethyl mercaptan
Phenethylthiol
2-Phenethylmercaptan
2-Phenylethanethiol
NSC 2616
1-Phenyl-2-mercaptoethane
2-Phenylethylthiol
Phenylethyl mercaptan
Identifiers:
SMILES:
SCCc1ccccc1
InChI:
InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Key Properties
Boiling Point
105 °C @ Press: 23 Torr
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 |
| 138.23499999999999 g/mol | RDKit | |
| 138.05032132 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.032 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 105 °C @ Press: 23 Torr | 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 | RDKit |
