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122279-99-6 | Butanoic acid, 3-oxo-, 2-mercaptoethyl ester
CAS No: 122279-99-6 Catalog No: AG00170W MDL No:
Product Description
Catalog Number:
AG00170W
Chemical Name:
Butanoic acid, 3-oxo-, 2-mercaptoethyl ester
CAS Number:
122279-99-6
Molecular Formula:
C6H10O3S
Molecular Weight:
162.2068
IUPAC Name:
2-sulfanylethyl 3-oxobutanoate
InChI:
InChI=1S/C6H10O3S/c1-5(7)4-6(8)9-2-3-10/h10H,2-4H2,1H3
InChI Key:
QXUCUVZHYIRQTP-UHFFFAOYSA-N
SMILES:
SCCOC(=O)CC(=O)C
Properties
Complexity:
133
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.035g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
162.203g/mol
Monoisotopic Mass:
162.035g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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