3-Bromo-2-pyridinethiol - CAS 65938-86-5

Catalog:	BB071970
Product Name:	3-Bromo-2-pyridinethiol
CAS:	65938-86-5
Synonyms:	3-bromopyridine-2-thiol; 3-Bromopyridine-2(1H)-thione; 3-BROMO-1H-PYRIDINE-2-THIONE; 2(1H)-Pyridinethione, 3-bromo-; 3-bromo-1,2-dihydropyridine-2-thione; 2-mercapto-3-bromo-pyridine

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	3-bromo-1H-pyridine-2-thione
Molecular Weight:	190.06
Molecular Formula:	C5H4BrNS
Canonical SMILES:	C1=CNC(=S)C(=C1)Br
InChI:	InChI=1S/C5H4BrNS/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)
InChI Key:	DYSAQUBMKLAXTJ-UHFFFAOYSA-N
References:	Delarge, J. Acta Poloniae Pharmaceutica, 34, 245 (1977).

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.92478
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	188.92478
Rotatable Bond Count:	0
Topological Polar Surface Area:	44.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7