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89055-56-1 | Acetaldehyde, [[2-(acetyloxy)-3-oxobutyl]thio]-
CAS No: 89055-56-1 Catalog No: AG0087SF MDL No:
Product Description
Catalog Number:
AG0087SF
Chemical Name:
Acetaldehyde, [[2-(acetyloxy)-3-oxobutyl]thio]-
CAS Number:
89055-56-1
Molecular Formula:
C8H12O4S
Molecular Weight:
204.2435
IUPAC Name:
[3-oxo-1-(2-oxoethylsulfanyl)butan-2-yl] acetate
InChI:
InChI=1S/C8H12O4S/c1-6(10)8(12-7(2)11)5-13-4-3-9/h3,8H,4-5H2,1-2H3
InChI Key:
KBDNXDMHABBWSX-UHFFFAOYSA-N
SMILES:
O=CCSCC(C(=O)C)OC(=O)C
Properties
Complexity:
202
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.046g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.24g/mol
Monoisotopic Mass:
204.046g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
85.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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