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2-[(Phenylmethyl)Thio]Ethanol
CAS: 3878-41-9 | C9H12OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3878-41-9
Molecular Formula:
C9H12OS
Molecular Mass:
168.26 g/mol
Names and Synonyms:
2-[(Phenylmethyl)Thio]Ethanol
Ethanol, 2-[(phenylmethyl)thio]-
Ethanol, 2-(benzylthio)-
2-[(Phenylmethyl)thio]ethanol
2-(Benzylthio)ethanol
2-Hydroxyethyl benzyl sulfide
NSC 404004
Benzyl 2-hydroxyethylsulfide
2-Benzylsulfanylethanol
2-(Benzylsulfanyl)ethan-1-ol
Identifiers:
SMILES:
OCCSCc1ccccc1
InChI:
InChI=1S/C9H12OS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
Key Properties
Boiling Point
169 °C @ Press: 18 Torr
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 | 168.26 g/mol | CAS Common Chemistry |
| 168.26100000000002 g/mol | RDKit | |
| 168.060886004 g/mol | RDKit | |
| Boiling Point | 169 °C @ Press: 18 Torr | CAS Common Chemistry |
| 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 | RDKit |
