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2-(Phenylthio)Ethanol
CAS: 699-12-7 | C8H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
699-12-7
Molecular Formula:
C8H10OS
Molecular Mass:
154.23 g/mol
Names and Synonyms:
2-(Phenylthio)Ethanol
Ethanol, 2-(phenylthio)-
2-(Phenylthio)ethanol
2-Hydroxyethyl phenyl sulfide
β-Phenylthioethyl alcohol
2-Phenylsulfanylethanol
NSC 57851
Phenyl 2-hydroxyethyl sulfide
2-(Phenylsulfanyl)ethan-1-ol
Identifiers:
SMILES:
OCCSc1ccccc1
InChI:
InChI=1S/C8H10OS/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Key Properties
Boiling Point
120-199 °C @ Press: 4 Torr
CAS Common Chemistry
Density
1.11 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 | 154.23 g/mol | CAS Common Chemistry |
| 154.23399999999998 g/mol | RDKit | |
| 154.04523594 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1145 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Boiling Point | 120-199 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCSC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10OS/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KWWZHCSQVRVQGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Phenylthio)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.771 | RDKit |
| Molar Refractivity | 44.25180000000003 | RDKit |
