2-Pyridineethanethiol

HCID 150963

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2044-28-2
Standard SMILES: SCCc1ccccn1
InChIKey: NJUDGWVAKJCALG-UHFFFAOYSA-N
Molecular formula: C7H9NS
Average molar mass: 139.22 g/mol
Monoisotopic mass: 139.04557029

Overview

RN given refers to parent cpd; structure in first source

Names & identifiers

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

Names & synonyms

2-Pyridineethanethiol2044-28-22-MercaptoethylpyridineDTXSID10174387RefChem:87783DTXCID30968782-Pyridylethylmercaptan2-(Pyridin-2-yl)ethane-1-thiol2-pyridin-2-ylethanethiol2-(2-Pyridyl)ethanethiol2-(pyridin-2-yl)ethanethiolMFCD00270069

Show more names

2-(2-Thioethyl)pyridine2-(2-mercaptoethyl)pyridine

2-(2-Pyridyl)ethylmercaptan2-mercapto-ethylpyridine2-pyridylethyl mercaptan2-Pyridin-2-yl-ethanethiolSCHEMBL177695SCHEMBL178093SCHEMBL6797667SCHEMBL27554216

Database identifiers

CAS: 2044-28-2
PubChem CID: 150963
DTXSID: DTXSID10174387
EC Number: 806-242-0
Nikkaji: J1.830.407D

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: 75.3

Physicochemical properties

Boiling point: 48 °C · 48°C /0.18 mm
storage temp.: Refrigerator, Under Inert Atmosphere
solubility: soluble in Chloroform
form: Oil
color: Colourless to Pale Yellow
InChI: 1S/C7H9NS/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2
InChIKey: NJUDGWVAKJCALG-UHFFFAOYSA-N
SMILES: SCCc1ccccn1
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
target organs: Respiratory system
WGK Germany: 3 · WGK 3
HS Code: 2933399990 · 2933399990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.