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Molecule
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
Identifiers
CAS Registry Number
1073-29-6
SMILES
CSc1ccccc1O
InChI Key
SOOARYARZPXNAL-UHFFFAOYSA-N
InChI
InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
Names and Synonyms
- 2-(Methylthio)Phenol Synonym
- Phenol, 2-(methylthio)- Synonym
- Phenol, o-(methylthio)- Synonym
- 2-(Methylthio)phenol Synonym
- o-Hydroxythioanisole Synonym
- o-(Methylthio)phenol Synonym
- 2-Hydroxythioanisole Synonym
- 2-(Methylmercapto)phenol Synonym
- Methyl 2-hydroxyphenyl sulfide Synonym
- NSC 75839 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.21 g/mol | CAS Common Chemistry |
| 140.20699999999997 g/mol | RDKit | |
| 140.207 g/mol | RDKit | |
| 142.093 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.168 g/cm3 @ 25 °C | 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 |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.1141 | RDKit |
| Molar Refractivity | 39.88780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 140.029585876 g/mol | RDKit |
| Boiling Point | 148-151 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 140.21 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8OS.
