2-Mercapto-5-methylpyrimidine - CAS 42783-64-2

Catalog:	BB025225
Product Name:	2-Mercapto-5-methylpyrimidine
CAS:	42783-64-2
Synonyms:	5-methyl-1H-pyrimidine-2-thione; 5-methyl-1H-pyrimidine-2-thione

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Computed Properties

IUPAC Name:	5-methyl-1H-pyrimidine-2-thione
Description:	2-Mercapto-5-methylpyrimidine (CAS# 42783-64-2) is a useful research chemical.
Molecular Weight:	126.18
Molecular Formula:	C5H6N2S
Canonical SMILES:	CC1=CNC(=S)N=C1
InChI:	InChI=1S/C5H6N2S/c1-4-2-6-5(8)7-3-4/h2-3H,1H3,(H,6,7,8)
InChI Key:	UDXSIDQGDWMVDD-UHFFFAOYSA-N
Boiling Point:	201.7 °C at 760 mmHg
Density:	1.24 g/cm³
LogP:	1.44760

Publication Number	Title	Priority Date
WO-2015095370-A1	Fused heterocyclic compounds as ion channel modulators	20131219
TW-I450900-B	Bridged heterocyclic compound and method of use	20080324
US-2010304389-A1	Preparation And Isolation of 5' Capped mRNA	20071031
US-2012156751-A1	Preparation and isolation of 5' capped mrna	20071031
US-8093367-B2	Preparation and isolation of 5â€² capped mRNA	20071031

PMID	Publication Date	Title	Journal
18220373	20080221	Electrochemical oxidation of 2-pyrimidinethiols and theoretical study of their dimers, disulfides, sulfenyl radicals, and tautomers	The journal of physical chemistry. A

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	169
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.02516937
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	126.02516937
Rotatable Bond Count:	0
Topological Polar Surface Area:	56.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3