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4-(Phenylthio)Benzenemethanol
CAS: 6317-56-2 | C13H12OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6317-56-2
Molecular Formula:
C13H12OS
Molecular Mass:
216.30 g/mol
Names and Synonyms:
4-(Phenylthio)Benzenemethanol
Benzenemethanol, 4-(phenylthio)-
4-(Phenylthio)benzenemethanol
NSC 43060
4-(Phenylthio)benzyl alcohol
[4-(Phenylsulfanyl)phenyl]methanol
Identifiers:
SMILES:
OCc1ccc(Sc2ccccc2)cc1
InChI:
InChI=1S/C13H12OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9,14H,10H2
Key Properties
Melting Point
49-51 °C
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 | 216.30 g/mol | CAS Common Chemistry |
| 216.30500000000004 g/mol | RDKit | |
| 216.060886004 g/mol | RDKit | |
| Canonical SMILES | OCC1=CC=C(SC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9,14H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PGOAWMRWDZJQTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-51 °C | CAS Common Chemistry |
| Name | 4-(Phenylthio)benzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.3301000000000016 | RDKit |
| Molar Refractivity | 62.929800000000036 | RDKit |
