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114607-72-6 | Butanoic acid, 3-oxo-4-(propylthio)-, methyl ester
CAS No: 114607-72-6 Catalog No: AG000ETF MDL No:
Product Description
Catalog Number:
AG000ETF
Chemical Name:
Butanoic acid, 3-oxo-4-(propylthio)-, methyl ester
CAS Number:
114607-72-6
Molecular Formula:
C8H14O3S
Molecular Weight:
190.2600
IUPAC Name:
methyl 3-oxo-4-propylsulfanylbutanoate
InChI:
InChI=1S/C8H14O3S/c1-3-4-12-6-7(9)5-8(10)11-2/h3-6H2,1-2H3
InChI Key:
IIYJAYADFUAIFC-UHFFFAOYSA-N
SMILES:
CCCSCC(=O)CC(=O)OC
Properties
Complexity:
156
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.066g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
190.257g/mol
Monoisotopic Mass:
190.066g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
68.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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