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Molecule
2-Pyridinemethanethiol
CAS: 2044-73-7 · C6H7NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2044-73-7
- Molecular Formula
- C6H7NS
- Molecular Mass
- 125.20 g/mol
Identifiers
CAS Registry Number
2044-73-7
SMILES
SCc1ccccn1
InChI Key
SJIIDWBFRZACDQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2
Names and Synonyms
- 2-Pyridinemethanethiol Synonym
- 2-Pyridinemethanethiol Synonym
- Pyridine-2-thiocarbinol Synonym
- 2-(Mercaptomethyl)pyridine Synonym
- 2-Pyridylmethyl mercaptan Synonym
- 2-Pyridylmethanethiol Synonym
- 2-Picolylthiol Synonym
- NSC 82320 Synonym
- Pyridin-2-ylmethanethiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.20 g/mol | CAS Common Chemistry |
| 125.19599999999997 g/mol | RDKit | |
| 125.196 g/mol | RDKit | |
| 125.189 g/mol | chempirical lib | |
| Canonical SMILES | SCC1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SJIIDWBFRZACDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pyridinemethanethiol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 1.5113999999999996 | RDKit |
| 1.5114 | RDKit | |
| 1.57 | chempirical lib | |
| Molar Refractivity | 36.927000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 125.029920224 g/mol | RDKit |
| Boiling Point | 87-89 °C @ 10 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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MW = 125.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NS.
