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Molecule
4-(Phenylthio)Benzenemethanol
CAS: 6317-56-2 · C13H12OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6317-56-2
- Molecular Formula
- C13H12OS
- Molecular Mass
- 216.30 g/mol
Identifiers
CAS Registry Number
6317-56-2
SMILES
OCc1ccc(Sc2ccccc2)cc1
InChI Key
PGOAWMRWDZJQTB-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(Phenylthio)Benzenemethanol Systematic Name
- Benzenemethanol, 4-(phenylthio)- Synonym
- 4-(Phenylthio)benzenemethanol Synonym
- NSC 43060 Synonym
- 4-(Phenylthio)benzyl alcohol Synonym
- [4-(Phenylsulfanyl)phenyl]methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.30 g/mol | CAS Common Chemistry |
| 216.30500000000004 g/mol | RDKit | |
| 216.305 g/mol | RDKit | |
| 218.191 g/mol | chempirical lib | |
| 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 |
| 3.3301 | RDKit | |
| Molar Refractivity | 62.929800000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| Exact Mass | 216.060886004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 216.30 g/mol. Edit any field — others recompute live.
