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2-(Methylthio)Phenol
CAS: 1073-29-6 | C7H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1073-29-6
Molecular Formula:
C7H8OS
Molecular Mass:
140.21 g/mol
Names and Synonyms:
2-(Methylthio)Phenol
Phenol, 2-(methylthio)-
Phenol, o-(methylthio)-
2-(Methylthio)phenol
o-Hydroxythioanisole
o-(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
Key Properties
Boiling Point
148-151 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
84-85 °C
CAS Common Chemistry
Density
1.17 g/cm³
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 | 140.21 g/mol | CAS Common Chemistry |
| 140.20699999999997 g/mol | RDKit | |
| 140.029585876 g/mol | RDKit | |
| 140.207 g/mol | RDKit | |
| 142.093 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.168 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 148-151 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1SC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SOOARYARZPXNAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | 2-(Methylthio)phenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| 8 | chempirical lib | |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| 0 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.1141 | RDKit |
| 1.46 | chempirical lib | |
| Molar Refractivity | 39.88780000000002 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.33 | chempirical lib |
Related Molecules
Other compounds with formula C7H8OS
