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Molecule
2-(Phenylthio)Ethanol
CAS: 699-12-7 · C8H10OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 699-12-7
- Molecular Formula
- C8H10OS
- Molecular Mass
- 154.23 g/mol
Identifiers
CAS Registry Number
699-12-7
SMILES
OCCSc1ccccc1
InChI Key
KWWZHCSQVRVQGF-UHFFFAOYSA-N
InChI
InChI=1S/C8H10OS/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Names and Synonyms
- 2-(Phenylthio)Ethanol Systematic Name
- Ethanol, 2-(phenylthio)- Synonym
- 2-(Phenylthio)ethanol Synonym
- 2-Hydroxyethyl phenyl sulfide Synonym
- β-Phenylthioethyl alcohol Synonym
- 2-Phenylsulfanylethanol Synonym
- NSC 57851 Synonym
- Phenyl 2-hydroxyethyl sulfide Synonym
- 2-(Phenylsulfanyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.23 g/mol | CAS Common Chemistry |
| 154.23399999999998 g/mol | RDKit | |
| 154.234 g/mol | RDKit | |
| 156.12 g/mol | chempirical lib | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1145 g/cm3 @ 24 °C | 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 |
| 1.85 | chempirical lib | |
| Molar Refractivity | 44.25180000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 154.04523594 g/mol | RDKit |
| Boiling Point | 120-199 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 154.23 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10OS.
