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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 Weight:
154.23399999999998 g/mol
Names and Synonyms:
2-(Phenylthio)Ethanol
2-(Phenylsulfanyl)ethan-1-ol
Phenyl 2-hydroxyethyl sulfide
NSC 57851
2-Phenylsulfanylethanol
β-Phenylthioethyl alcohol
2-Hydroxyethyl phenyl sulfide
2-(Phenylthio)ethanol
Ethanol, 2-(phenylthio)-
Identifiers:
SMILES:
OCCSc1ccccc1
InChI:
InChI=1S/C8H10OS/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.23 g/mol | Legacy Database |
| density | 1.11 g/cm³ | Legacy Database | |
| cas-boiling-point | 120-199 °C @ Press: 4 Torr | Legacy Database | |
| cas-canonical-smile | OCCSC=1C=CC=CC1 | Legacy Database | |
| cas-density | 1.1145 g/cm3 @ Temp: 24 °C | Legacy Database | |
| cas-inchi | InChI=1S/C8H10OS/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2 | Legacy Database | |
| cas-inchi-key | InChIKey=KWWZHCSQVRVQGF-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-(Phenylthio)ethanol | Legacy Database | |
| LogP | 1.771 | RDKit | |
| Molecular | Molecular Weight | 154.23399999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.04523594 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Molar | Molar Refractivity | 44.25180000000003 | RDKit |
