3-(Acetylthio)propionic acid - CAS 41345-70-4

Catalog:	BB024860
Product Name:	3-(Acetylthio)propionic acid
CAS:	41345-70-4
Synonyms:	3-acetylsulfanylpropanoic acid

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Computed Properties

IUPAC Name:	3-acetylsulfanylpropanoic acid
Description:	A useful synthetic intermediate.
Molecular Weight:	148.18
Molecular Formula:	C5H8O3S
Canonical SMILES:	CC(=O)SCCC(=O)O
InChI:	InChI=1S/C5H8O3S/c1-4(6)9-3-2-5(7)8/h2-3H2,1H3,(H,7,8)
InChI Key:	AYQXANXXZYKTDL-UHFFFAOYSA-N
Boiling Point:	272.8 °C at 760 mmHg
Density:	1.268 g/cm³
Appearance:	Brown crystalline solid
MDL:	MFCD06208418
LogP:	0.74080

Publication Number	Title	Priority Date
WO-2021191219-A1	N-phenyl-3-mercaptopropanamide derivatives as metallo-beta-lactamase inhibitors for the treatment of bacterial infections	20200323
CN-110156820-B	Mercaptoamide boronic acid derivatives and application thereof as MBL (sodium Bromide) and/or SBL (SBL) inhibitor	20190425
JP-2020117643-A	Compound, chain transfer agent, and method for producing polymer	20190125
WO-2020126064-A1	Saponin conjugated to epitope-binding proteins	20181221
WO-2020126600-A1	Antibody-drug conjugate with improved therapeutic window	20181221

PMID	Publication Date	Title	Journal
19091111	20081217	Single-epitope recognition imaging of native chromatin	Epigenetics & chromatin
17516625	20070701	A new, simple method for linking of antibodies to atomic force microscopy tips	Bioconjugate chemistry

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GHS Hazard Statement:	H302 (97.5%): 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:	121
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	148.01941529
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	148.01941529
Rotatable Bond Count:	4
Topological Polar Surface Area:	79.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2