3-Mercaptopyridine

HCID 27691

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Basic information

CAS: 16133-26-9
Standard SMILES: Sc1cccnc1
InChIKey: FFWJHVGUAKWTKW-UHFFFAOYSA-N
Molecular formula: C5H5NS
Average molar mass: 111.17 g/mol
Monoisotopic mass: 111.01427016

Overview

structure in first source

Names & identifiers

Preferred name: 3-Mercaptopyridine
IUPAC: pyridine-3-thiol
English name: Pyridine-3-thiol
Molecular formula: C5H5NS
Molecular weight: 111.16

Names & synonyms

3-Mercaptopyridine16133-26-93-PYRIDINETHIOLDTXSID30167115RefChem:95407DTXCID4089606pyridine-3-thiolMFCD001282635-MercaptopyridineBRN 0105737Pyridine, 3-mercapto-5-21-02-00091 (Beilstein Handbook Reference)

Show more names

SCHEMBL263754SCHEMBL263755SCHEMBL959376SCHEMBL4459697SCHEMBL4465626SCHEMBL4469649SCHEMBL30022880FFWJHVGUAKWTKW-UHFFFAOYSA-N

Database identifiers

CAS: 16133-26-9
PubChem CID: 27691
DTXSID: DTXSID30167115
EC Number: 958-068-0
Nikkaji: J66.614I

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 13.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 56

Physicochemical properties

Melting point: 78 · 78-80 °C(Solv: benzene (71-43-2); hexane (110-54-3))
Boiling point: 194 · 194.0±13.0 °C(Predicted)
Density: 1.166 · 1.166±0.06 g/cm3(Predicted)
pka: 2.73 · 2.73±0.10(Predicted)
EWG's Food Scores: 1 · 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.