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Molecule
4-Fluorobenzenemethanethiol
CAS: 15894-04-9 · C7H7FS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15894-04-9
- Molecular Formula
- C7H7FS
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
15894-04-9
SMILES
Fc1ccc(CS)cc1
InChI Key
RKTRHMNWVZRZJQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
Names and Synonyms
- 4-Fluorobenzenemethanethiol Synonym
- Benzenemethanethiol, 4-fluoro- Synonym
- α-Toluenethiol, p-fluoro- Synonym
- 4-Fluorobenzenemethanethiol Synonym
- p-Fluorobenzyl mercaptan Synonym
- 4-Fluorobenzyl mercaptan Synonym
- p-Fluorobenzenemethanethiol Synonym
- 4-Fluorobenzylthiol Synonym
- (4-Fluorophenyl)methanethiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.19800000000004 g/mol | RDKit | |
| 142.198 g/mol | RDKit | |
| 142.191 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C=C1)CS | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RKTRHMNWVZRZJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluorobenzenemethanethiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2555000000000005 | RDKit |
| 2.2555 | RDKit | |
| Molar Refractivity | 39.09000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 142.025249444 g/mol | RDKit |
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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MW = 142.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7FS.
