Methyl 4-Sulfanylbutanoate - CAS 39257-91-5

Catalog:	BB056368
Product Name:	Methyl 4-Sulfanylbutanoate
CAS:	39257-91-5
Synonyms:	4-Mercaptobutyric Acid Methyl Ester; Methyl 4-Mercaptobutanoate; Methyl 4-Mercaptobutyrate; Methyl γ-Mercaptobutyrate

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Computed Properties

IUPAC Name:	methyl 4-sulfanylbutanoate
Description:	Methyl 4-Sulfanylbutanoate (cas# 39257-91-5) is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	134.19
Molecular Formula:	C5H10O2S
Canonical SMILES:	COC(=O)CCCS
InChI:	InChI=1S/C5H10O2S/c1-7-5(6)3-2-4-8/h8H,2-4H2,1H3
InChI Key:	YRIAPEVGKLRGHX-UHFFFAOYSA-N
References:	Escher, I., et al. Science of Synthesis, 25, 733 (2007); Ikemoto, T., et al. Tetrahedron, 60, 10851 (2004).

Publication Number	Title	Priority Date
US-2021161889-A1	Muscarinic acetylcholine m1 receptor antagonists	20191202
WO-2019241131-A1	Muscarinic acetylcholine m1 receptor antagonists	20180611
TW-202003567-A	Single-domain antibodies against LAG-3 and uses thereof	20180330
US-10442871-B2	Modified cyclodextrins for the selective sequestration of fentanyl related compounds and uses thereof	20170622
US-2018371110-A1	Modified cyclodextrins for the selective sequestration of fentanyl related compounds and uses thereof	20170622
AU-2016369631-A1	Substituted 4-phenyl pyridine compounds as non-systemic TGR5 agonists	20151218
EP-3390382-A1	Substituted 4-phenyl pyridine compounds as non-systemic tgr5 agonists	20151218
JP-2019504118-A	Substituted 4-phenylpyridine compounds as non-systemic TGR5 agonists	20151218
KR-20180120672-A	Substituted 4-phenylpyridine compound as a non-protonic TGR5 agonist	20151218
US-10392413-B2	Substituted 4-phenyl pyridine compounds as non-systemic TGR5 agonists	20151218

PMID	Publication Date	Title	Journal
22726261	20120901	Variability in the concentrations of volatile metabolites emitted by genotypically different strains of Pseudomonas aeruginosa	Journal of applied microbiology
19110065	20090301	Carboxylesterase activity, cDNA sequence, and gene expression in malathion susceptible and resistant strains of the cotton aphid, Aphis gossypii	Comparative biochemistry and physiology. Part B, Biochemistry & molecular biology
11928962	20011101	L-methionine degradation potentialities of cheese-ripening microorganisms	The Journal of dairy research

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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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	72.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	134.04015073
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	134.04015073
Rotatable Bond Count:	4
Topological Polar Surface Area:	27.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1