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Molecule
2-[(Phenylmethyl)Thio]Ethanol
CAS: 3878-41-9 · C9H12OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3878-41-9
- Molecular Formula
- C9H12OS
- Molecular Mass
- 168.26 g/mol
Identifiers
CAS Registry Number
3878-41-9
SMILES
OCCSCc1ccccc1
InChI Key
ANMHSIXPUAKNLM-UHFFFAOYSA-N
InChI
InChI=1S/C9H12OS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
Names and Synonyms
- 2-[(Phenylmethyl)Thio]Ethanol Synonym
- Ethanol, 2-[(phenylmethyl)thio]- Synonym
- Ethanol, 2-(benzylthio)- Synonym
- 2-[(Phenylmethyl)thio]ethanol Synonym
- 2-(Benzylthio)ethanol Synonym
- 2-Hydroxyethyl benzyl sulfide Synonym
- NSC 404004 Synonym
- Benzyl 2-hydroxyethylsulfide Synonym
- 2-Benzylsulfanylethanol Synonym
- 2-(Benzylsulfanyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.26 g/mol | CAS Common Chemistry |
| 168.26100000000002 g/mol | RDKit | |
| 168.261 g/mol | RDKit | |
| 168.254 g/mol | chempirical lib | |
| Canonical SMILES | OCCSCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12OS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ANMHSIXPUAKNLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(Phenylmethyl)thio]ethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9121 | RDKit |
| Molar Refractivity | 49.689800000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 168.060886004 g/mol | RDKit |
| Boiling Point | 169 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 168.26 g/mol. Edit any field — others recompute live.
