3-Pyridinemethanethiol

Base Information

• Chemical Name: 3-Pyridinemethanethiol
• CAS No.: 17617-05-9
• Molecular Formula: C6H7 N S
• Molecular Weight: 125.194
• Hs Code.: 2933399090
• European Community (EC) Number: 833-079-2
• UNII: YGR16Z02P2
• DSSTox Substance ID: DTXSID20170092
• Nikkaji Number: J85.688F
• Wikidata: Q27095262
• Metabolomics Workbench ID: 148935
• Mol file: 17617-05-9.mol

Synonyms:3-Pyridinemethanethiol;17617-05-9;pyridin-3-ylmethanethiol;PYRIDIN-3-YL-METHANETHIOL;5-Mercaptomethylpyridine;3-Pyridylmethanethiol;3-Pyridylmethyl mercaptan;Pyridine, 3-mercaptomethyl-;3-(MERCAPTOMETHYLENE)PYRIDINE;5-Mercaptomethyl-pyridin;5-Mercaptomethyl-pyridin [German];3-(Mercaptomethyl)pyridine;3-Pyridinemethanethiol(6CI,7CI,8CI,9CI);BRN 0001870;YGR16Z02P2;(PYRIDIN-3-YL)METHANETHIOL;3-Pyridinylmethanethiol;UNII-YGR16Z02P2;SCHEMBL177990;DTXSID20170092;3-(SULPHANYLMETHYL)PYRIDINE;MFCD01691719;AKOS006277358;DB04490;AM100385;BS-53373;LS-131666;EN300-247906;F18343;Q27095262

Chemical Property of 3-Pyridinemethanethiol

Chemical Property:

• Vapor Pressure: 0.0948mmHg at 25°C
• Boiling Point: 231.4°Cat760mmHg
• PKA: 8.79±0.10(Predicted)
• Flash Point: 93.7°C
• PSA: 51.69000
• Density: 1.107g/cm³
• LogP: 1.51140
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 125.02992040
• Heavy Atom Count: 8
• Complexity: 65.5

Purity/Quality:

99.3% ^*data from raw suppliers

3-(Sulphanylmethyl)pyridine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CN=C1)CS

Technology Process of 3-Pyridinemethanethiol

There total 8 articles about 3-Pyridinemethanethiol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3-(bromomethyl)pyridine hydrobromide (4916-55-6) → pyridin-3-yl-methanethiol (17617-05-9)

Guidance literature:

With hexamethyldisilathiane; tetrabutyl ammonium fluoride; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at -5 - 20 ℃;

Reference yield:

3-chloromethylpyridinium chloride (6959-48-4) → pyridin-3-yl-methanethiol (17617-05-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 94 percent / ethanol / 4 h / Heating

2: 10percent sodium hydroxide / 2 h / Heating

With sodium hydroxide; In ethanol;

Reference yield:

S-(3-picolyl)isothiourea dihydrochloride (82081-34-3,82081-66-1) → pyridin-3-yl-methanethiol (17617-05-9)

Guidance literature:

With sodium hydroxide; at 70 ℃;

DOI:10.1021/jm00384a004

upstream raw materials:

S-(3-picolyl)isothiourea dihydrochloride

3-(acetylthiomethyl)pyridine

3-hydroxymethylpyridin

3-chloromethylpyridinium chloride

Downstream raw materials:

3-(butylmercapto-methyl)-pyridine

3-(ethylmercapto-methyl)-pyridine

3-(cyclohexylmercapto-methyl)-pyridine

3-(benzylmercapto-methyl)-pyridine

Refernces

• 1、 -. "Prokineticin 1 receptor antagonists". Page/Page column 49-50. . Retrieved 2008/12/04.
• 2、 Deziel,Malenfant. "Inhibition of human cytomegalovirus protease N(o) with monocyclic β- lactams". . p. 1437 - 1442. Retrieved 2007/10/03.