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2-Pyridinemethanethiol
CAS: 2044-73-7 | C6H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2044-73-7
Molecular Formula:
C6H7NS
Molecular Weight:
125.19599999999997 g/mol
Names and Synonyms:
2-Pyridinemethanethiol
2-Pyridinemethanethiol
Pyridine-2-thiocarbinol
2-(Mercaptomethyl)pyridine
2-Pyridylmethyl mercaptan
2-Pyridylmethanethiol
2-Picolylthiol
NSC 82320
Pyridin-2-ylmethanethiol
Identifiers:
SMILES:
SCc1ccccn1
InChI:
InChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2
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 | 125.19599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.029920224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5113999999999996 | RDKit |
| molecular_mass | 125.20 g/mol | Legacy Database |
| cas-boiling-point | 87-89 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | SCC1=NC=CC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SJIIDWBFRZACDQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Pyridinemethanethiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.927000000000014 | RDKit |
