2-Cyano-3,3-bis(methylthio)acrylic Acid - CAS 128012-44-2

Catalog:	BB006853
Product Name:	2-Cyano-3,3-bis(methylthio)acrylic Acid
CAS:	128012-44-2
Synonyms:	2-cyano-3,3-bis(methylthio)-2-propenoic acid; 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid

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Computed Properties

IUPAC Name:	2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid
Description:	2-Cyano-3,3-bis(methylthio)acrylic Acid (CAS# 128012-44-2 ) is a useful research chemical.
Molecular Weight:	189.26
Molecular Formula:	C6H7NO2S2
Canonical SMILES:	CSC(=C(C#N)C(=O)O)SC
InChI:	InChI=1S/C6H7NO2S2/c1-10-6(11-2)4(3-7)5(8)9/h1-2H3,(H,8,9)
InChI Key:	XPEPYRAFQCAOPI-UHFFFAOYSA-N
LogP:	1.53218

Publication Number	Title	Priority Date
US-2019151295-A1	Compounds and methods for the targeted degradation of interleukin-1 receptor-associated kinase 4 polypeptides	20171117
WO-2019099926-A1	Compounds and methods for the targeted degradation of interleukin-1 receptor-associated kinase 4 polypeptides	20171117
EP-3710443-A1	Compounds and methods for the targeted degradation of interleukin-1 receptor-associated kinase 4 polypeptides	20171117
US-11065231-B2	Compounds and methods for the targeted degradation of interleukin-1 receptor- associated kinase 4 polypeptides	20171117
AU-2017382029-A1	Bicyclic dihydropyrimidine-carboxamide derivatives as Rho-kinase inhibitors	20161221

PMID	Publication Date	Title	Journal
21581005	20081018	(E)-Ethyl 2-cyano-2-(thia-zolidin-2-yl-idene)acetate	Acta crystallographica. Section E, Structure reports online

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Complexity:	232
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.99182081
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	188.99182081
Rotatable Bond Count:	3
Topological Polar Surface Area:	112
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2