2-(Ethylthio)propanoic acid - CAS 20461-87-4

Catalog:	BB015990
Product Name:	2-(Ethylthio)propanoic acid
CAS:	20461-87-4
Synonyms:	2-ethylsulfanylpropanoic acid

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Computed Properties

IUPAC Name:	2-ethylsulfanylpropanoic acid
Description:	2-(Ethylthio)propanoic acid (CAS# 20461-87-4) is a useful research chemical.
Molecular Weight:	134.20
Molecular Formula:	C5H10O2S
Canonical SMILES:	CCSC(C)C(=O)O
InChI:	InChI=1S/C5H10O2S/c1-3-8-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChI Key:	QSPCCDNHTPQDKL-UHFFFAOYSA-N
Boiling Point:	227.9 °C at 760 mmHg
Density:	1.117 g/cm³
MDL:	MFCD09864598
LogP:	1.21260

Publication Number	Title	Priority Date
WO-2021074281-A1	Substituted azacyles as trmp8 modulators	20191017
CN-110952318-A	Treating agent for synthetic fiber and synthetic fiber	20181213
CN-110952318-B	Treating agent for synthetic fiber and synthetic fiber	20181213
WO-2015101958-A2	Novel inhibitors of glutaminase	20140106
JP-2014034539-A	Optically active pyrazole amide derivatives and pest control agents	20120808

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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, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	82.5
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:	3
Topological Polar Surface Area:	62.6 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2