S-Ethyl acetothioacetate - CAS 3075-23-8

Catalog:	BB020710
Product Name:	S-Ethyl acetothioacetate
CAS:	3075-23-8
Synonyms:	S-ethyl 3-oxobutanethioate

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Computed Properties

IUPAC Name:	S-ethyl 3-oxobutanethioate
Description:	S-Ethyl acetothioacetate (CAS# 3075-23-8 ) is a useful research chemical.
Molecular Weight:	146.21
Molecular Formula:	C6H10O2S
Canonical SMILES:	CCSC(=O)CC(=O)C
InChI:	InChI=1S/C6H10O2S/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
InChI Key:	OMERQNHZTBWLMZ-UHFFFAOYSA-N
LogP:	1.24520

Publication Number	Title	Priority Date
WO-2013172782-A1	A polyketide synthase construct and its use in the preparation of polyketides	20120516
US-6376521-B1	A3 adenosine receptor antagonists	19980710
JP-H05262696-A	Process for producing acetoacetic acid derivative	19920122
US-5201936-A	Substituted thieno[3,2-b]pyran-5,7-diones	19901025
CS-249522-B2	Method of cephalosporine production	19830920

PMID	Publication Date	Title	Journal
17341121	20070501	5-aroyl-3,4-dihydropyrimidin-2-one library generation via automated sequential and parallel microwave-assisted synthesis techniques	Journal of combinatorial chemistry

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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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	120
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	146.04015073
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	146.04015073
Rotatable Bond Count:	4
Topological Polar Surface Area:	59.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9