Methyl 2-(Methylsulfinyl)acetate - CAS 52147-67-8

Catalog:	BB027728
Product Name:	Methyl 2-(Methylsulfinyl)acetate
CAS:	52147-67-8
Synonyms:	2-methylsulfinylacetic acid methyl ester; methyl 2-methylsulfinylacetate

Technical Data

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Computed Properties

IUPAC Name:	methyl 2-methylsulfinylacetate
Description:	Methyl 2-(Methylsulfinyl)acetate (CAS# 52147-67-8) is a useful research chemical.
Molecular Weight:	136.17
Molecular Formula:	C4H8O3S
Canonical SMILES:	COC(=O)CS(=O)C
InChI:	InChI=1S/C4H8O3S/c1-7-4(5)3-8(2)6/h3H2,1-2H3
InChI Key:	DWNQOKWDJKLVEW-UHFFFAOYSA-N
Boiling Point:	265.1 °C at 760 mmHg
Density:	1.266 g/cm³
LogP:	0.40360

Publication Number	Title	Priority Date
EP-2121616-A1	Novel 4-amino-quinoline derivatives useful as anti-malaria drugs	20070220
EP-2121616-B1	Novel 4-amino-quinoline derivatives useful as anti-malaria drugs	20070220
US-2010093726-A1	Novel 4-amino-quinoline derivatives useful as anti-malaria drugs	20070220
WO-2008101891-A1	Novel 4-amino-quinoline derivatives useful as anti-malaria drugs	20070220
US-4853027-A	Phytotoxic 2-alkyl-5-(heterocyclic)-pyrrole-3,4-dicarboxylates	19860908

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	110
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	136.01941529
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	136.01941529
Rotatable Bond Count:	3
Topological Polar Surface Area:	62.6 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.6