4-Pyridoethanethiol

HCID 150969

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Basic information

CAS: 2127-05-1
Standard SMILES: SCCc1ccncc1
InChIKey: VBAOEVKQBLGWTH-UHFFFAOYSA-N
Molecular formula: C7H9NS
Average molar mass: 139.22 g/mol
Monoisotopic mass: 139.04557029

Overview

reacts with dehydroalanine residues in peptides and proteins in alkaline solution to form 4-pyridoethylcysteine residues

Names & identifiers

Preferred name: 4-Pyridoethanethiol
IUPAC: 2-pyridin-4-ylethanethiol
English name: 4-Pyridylethylmercaptan
Molecular formula: C7H9NS
Molecular weight: 139.22

Names & synonyms

2127-05-14-PyridoethanethiolDTXSID90175519RefChem:100455DTXCID90980104-pyridylethylmercaptan2-pyridin-4-ylethanethiol2-(Pyridin-4-yl)ethane-1-thiol2-(4-pyridyl)ethanethiol4-Pyridineethanethiol2-(pyridin-4-yl)ethanethiolMFCD00973403

Show more names

4-(2-Thioethyl)pyridinePyridine-4-(ethanethiol)2-PYRIDIN-4-YL-ETHANTHIOL2-(4-Pyridinyl)ethanethiol4-(2-Mercaptoethyl)pyridine2-(Pyridine-4-yl)ethanethiol

2-(4-pyridyl)ethane-1-thiol2-(4'-PYRIDYL)ETHANETHIOL4-(2-Sulphanylethyl)pyridine4-mercaptoethyl pyridineSCHEMBL734822-(4-pyridyl)ethyl mercaptanSCHEMBL31195924-pyridylethylmercaptan, AldrichCPR

Database identifiers

CAS: 2127-05-1
PubChem CID: 150969
DTXSID: DTXSID90175519
EC Number: 691-604-9
Nikkaji: J157.845F

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 13.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 69.3

Physicochemical properties

storage temp.: Amber Vial, Refrigerator, Under Inert Atmosphere
form: oil
color: Clear, colourless
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Hazard Codes: Xi
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.