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Molecule
4-(Methylthio)Benzenemethanol
CAS: 3446-90-0 · C8H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3446-90-0
- Molecular Formula
- C8H10OS
- Molecular Mass
- 154.23 g/mol
Identifiers
CAS Registry Number
3446-90-0
SMILES
CSc1ccc(CO)cc1
InChI Key
MTXQKSQYMREAGJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H10OS/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
Names and Synonyms
- 4-(Methylthio)Benzenemethanol Synonym
- Benzenemethanol, 4-(methylthio)- Synonym
- Benzyl alcohol, p-(methylthio)- Synonym
- 4-(Methylthio)benzenemethanol Synonym
- 4-(Methylthio)benzyl alcohol Synonym
- p-(Methylthio)benzyl alcohol Synonym
- 4-(Methylmercapto)benzyl alcohol Synonym
- 4-(Hydroxymethyl)phenyl methyl sulfide Synonym
- [4-(Methylsulfanyl)phenyl]methanol Synonym
- 4-Methylsulfanylbenzyl alcohol Synonym
- p-Hydroxymethylthioanisole 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 | |
| Canonical SMILES | OCC1=CC=C(SC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10OS/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MTXQKSQYMREAGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Methylthio)benzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9007999999999998 | RDKit |
| 1.9008 | RDKit | |
| 1.85 | chempirical lib | |
| Molar Refractivity | 44.14580000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 154.04523594 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 154.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10OS.
