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| CAS No.: | 16133-26-9 |
|---|---|
| Name: | Pyridine-3-thiol |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C5H5NS |
| Molecular Weight: | 111.167 |
| Synonyms: | 3-Mercaptopyridine;Pyridine-3-thiol;5-Mercaptopyridine; |
| Density: | 1.166 g/cm3 |
| Melting Point: | 78-80 °C(Solv: benzene (71-43-2); hexane (110-54-3)) |
| Boiling Point: | 194 °C at 760 mmHg |
| Flash Point: | 71.1 °C |
| PSA: | 51.69000 |
| LogP: | 1.37030 |
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- 211914-50-0N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(2-pyridinyl)-beta-alanine ethyl ester hydrochloride
- 1120-90-7
3-iodopyridine
- 16133-26-9
pyridine-3-thiol
| Conditions | Yield |
|---|---|
| With copper(l) iodide; thiourea; L-proline; sodium t-butanolate In dimethyl sulfoxide at 90℃; for 24h; Inert atmosphere; | 90% |
- 16133-26-9
pyridine-3-thiol
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In tetrahydrofuran at -78℃; for 1.5h; | 30.4% |
- 626-55-1
3-Bromopyridine
- 16133-26-9
pyridine-3-thiol
| Conditions | Yield |
|---|---|
| With propylene glycol; copper; potassium hydrosulfide at 175℃; | |
| With sodium thiomethoxide In N,N-dimethyl-formamide for 4h; Heating; | |
| With copper(ll) sulfate pentahydrate; ethane-1,2-dithiol; potassium hydroxide In water; dimethyl sulfoxide at 110℃; for 20h; Inert atmosphere; | |
| Multi-step reaction with 2 steps 1: 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; tris-(dibenzylideneacetone)dipalladium(0); N-ethyl-N,N-diisopropylamine / 1,4-dioxane / 2 h / 100 °C 2: potassium tert-butylate / tetrahydrofuran / 1 h / -78 °C View Scheme | |
| Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; N-ethyl-N,N-diisopropylamine / 1,4-dioxane / 2 h / 100 °C / Inert atmosphere 2: potassium tert-butylate / tetrahydrofuran / 1.5 h / -78 °C View Scheme |
- 42899-76-3
pyridine-3-sulfonyl chloride hydrochloride
- 16133-26-9
pyridine-3-thiol
| Conditions | Yield |
|---|---|
| With hydrogenchloride; tin(ll) chloride at 70℃; |
- 636-73-7
3-pyridinesulfonic acid
- 16133-26-9
pyridine-3-thiol
| Conditions | Yield |
|---|---|
| Yield given. Multistep reaction; |
- 13511-89-2
3-(dimethylaminocarbonylthio)pyridine
- 16133-26-9
pyridine-3-thiol
| Conditions | Yield |
|---|---|
| Stage #1: 3-(dimethylaminocarbonylthio)pyridine With methanol; sodium for 2h; Reflux; Stage #2: In methanol at 20℃; pH=6; Acidic aqueous solution; | |
| With methanol; sodium at 20℃; for 2h; Heating / reflux; |
- 16133-26-9
pyridine-3-thiol
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In tetrahydrofuran at -78℃; for 1h; | 80 mg |
| Conditions | Yield |
|---|---|
| Stage #1: pyridine-3-thiol With sodium methylate In methanol at 20℃; for 0.5h; Cooling with ice; Stage #2: C39H44ClN9O8S2 In N,N-dimethyl-formamide at 20℃; for 0.5h; | 100% |
- 16133-26-9
pyridine-3-thiol
- 112028-91-8
3-chloromethyl-7β-tert-butyloxycarbonylamino-3-cephem-4-carboxylic acid diphenylmethyl ester
- 288379-35-1
diphenylmethyl 7β-tert-butoxycarbonylamino-3-(3-pyridyl)thiomethyl-3-cephem-4-carboxylate
| Conditions | Yield |
|---|---|
| Stage #1: 3-chloromethyl-7β-tert-butyloxycarbonylamino-3-cephem-4-carboxylic acid diphenylmethyl ester With sodium iodide In N,N-dimethyl-formamide at 20℃; Substitution; Stage #2: pyridine-3-thiol In N,N-dimethyl-formamide Substitution; | 99% |
- 16133-26-9
pyridine-3-thiol
- 24367-50-8
3-(2-(pyridine-3-yl)disulfanyl)pyridine
| Conditions | Yield |
|---|---|
| With tetrachlorosilane; ammonium dichromate; silica gel at 80℃; for 0.0833333h; | 95% |
| With sodium hydroxide; potassium hexacyanoferrate(III) In water at 20℃; for 0.25h; | 82% |
| With oxygen at 60℃; for 12h; | 38.4% |
| With oxygen at 60℃; for 12h; | 38.4% |
- Total:34 Page 1 of 1 1
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Specification
The 3-Pyridinethiol, with the CAS registry number 16133-26-9, is also known as 3-Mercaptopyridine. This chemical's molecular formula is C5H5NS and molecular weight is 111.16. What's more, its IUPAC name is pyridine-3-thiol.
Physical properties of 3-Pyridinethiol are: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.8; (4)ACD/LogD (pH 7.4): -1.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.29; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.19 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 32.51 cm3; (15)Molar Volume: 95.2 cm3; (16)Polarizability: 12.89×10-24cm3; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.166 g/cm3; (19)Flash Point: 71.1 °C; (20)Enthalpy of Vaporization: 41.26 kJ/mol; (21)Boiling Point: 194 °C at 760 mmHg; (22)Vapour Pressure: 0.631 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Sc1cccnc1
(2)Std. InChI: InChI=1S/C5H5NS/c7-5-2-1-3-6-4-5/h1-4,7H
(3)Std. InChIKey: FFWJHVGUAKWTKW-UHFFFAOYSA-N
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 250mg/kg (250mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 18, Pg. 515, 1983. |