AG003I5Y

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

AG003I5Y

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CAS Number	41345-70-4
Catalog Number	AG003I5Y(AGN-PC-0JNXH3)
Chemical Name	3-(Acetylthio)propionic acid
IUPAC Name	3-acetylsulfanylpropanoic acid
InChI	InChI=1S/C5H8O3S/c1-4(6)9-3-2-5(7)8/h2-3H2,1H3,(H,7,8)
InChI Key	AYQXANXXZYKTDL-UHFFFAOYSA-N
MDL Number	MFCD06208418
Molecular Formula	C5H8O3S
Molecular Weight	148.1802
NSC Number	96653
SMILES	O=C(O)CCSC(C)=O
Synonyms	3-(acetylthio)propanoic acid, 41345-70-4, 3-(Acetylthio)propionic acid, propanoic acid, 3-(acetylthio)-, 3-(acetylsulfanyl)propanoic acid, 3-acetylsulfanylpropanoic acid, ACMC-20anjc, b-acetylthiopropionic acid, AC1Q68WZ, SCHEMBL668605, CTK1D7297, DTXSID70294439, AYQXANXXZYKTDL-UHFFFAOYSA-N, S-Acetyl-3-mercaptopropionic acid, 3-(ACETYLTHIO)PROPIONICACID, AC1L6839, NSC96653, ZINC1626915, 3-(Acetylthio)propionic acid, 96%, MFCD06208418, NSC 96653, NSC-96653, AKOS006222340, TRA0008890, Thioacetic Acid S-(2-Carboxyethyl) Ester, TC-170175, FT-0661395, InChI=1/C5H8O3S/c1-4(6)9-3-2-5(7)8/h2-3H2,1H3,(H,7,8, 3-acetylthiopropionic acid, AR-1L2258, CID262719, ACN-054569, A3134, 3-Acetylsulfanylpropanoic acid, 97% - 1G 1g, 108-53-2, 41812-95-7,

Complexity	121
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	148.019g/mol
Formal Charge	0
Heavy Atom Count	9
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	148.176g/mol
Monoisotopic Mass	148.019g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	79.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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