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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
Names and Synonyms:
4-(Methylthio)Benzenemethanol
Benzenemethanol, 4-(methylthio)-
Benzyl alcohol, p-(methylthio)-
4-(Methylthio)benzenemethanol
4-(Methylthio)benzyl alcohol
p-(Methylthio)benzyl alcohol
4-(Methylmercapto)benzyl alcohol
4-(Hydroxymethyl)phenyl methyl sulfide
[4-(Methylsulfanyl)phenyl]methanol
4-Methylsulfanylbenzyl alcohol
p-Hydroxymethylthioanisole
Identifiers:
SMILES:
CSc1ccc(CO)cc1
InChI:
InChI=1S/C8H10OS/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
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 | 154.23 g/mol | CAS Common Chemistry |
| 154.23399999999998 g/mol | RDKit | |
| 154.04523594 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 44.14580000000002 | RDKit |
