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Phenol, 2-(methylthio)-
CAS: 1073-29-6 | C7H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1073-29-6
Molecular Formula:
C7H8OS
Molecular Weight:
140.20699999999997 g/mol
Names and Synonyms:
Phenol, 2-(methylthio)-
Phenol, o-(methylthio)-
2-(Methylthio)phenol
o-Hydroxythioanisole
o-(Methylthio)phenol
2-(Methylthio)Phenol
2-Hydroxythioanisole
2-(Methylmercapto)phenol
Methyl 2-hydroxyphenyl sulfide
NSC 75839
Identifiers:
SMILES:
CSc1ccccc1O
InChI:
InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.20699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.029585876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1141 | RDKit |
| molecular_mass | 140.21 g/mol | Legacy Database |
| density | 1.17 g/cm³ | Legacy Database |
| cas-boiling-point | 148-151 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | OC=1C=CC=CC1SC None | Legacy Database |
| cas-density | 1.168 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SOOARYARZPXNAL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 84-85 °C None | Legacy Database |
| cas-name | 2-(Methylthio)phenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.88780000000002 | RDKit |
