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1558-97-0 | Propanedioic acid, 2-[2-(phenylthio)ethyl]-, 1,3-diethyl ester
CAS No: 1558-97-0 Catalog No: AG001O8F MDL No:
Product Description
Catalog Number:
AG001O8F
Chemical Name:
Propanedioic acid, 2-[2-(phenylthio)ethyl]-, 1,3-diethyl ester
CAS Number:
1558-97-0
Molecular Formula:
C15H20O4S
Molecular Weight:
296.3819
IUPAC Name:
diethyl 2-(2-phenylsulfanylethyl)propanedioate
InChI:
InChI=1S/C15H20O4S/c1-3-18-14(16)13(15(17)19-4-2)10-11-20-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChI Key:
XNJMBDCTYAVRKZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(=O)OCC)CCSc1ccccc1
EC Number:
216-320-0
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.108g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
296.381g/mol
Monoisotopic Mass:
296.108g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
77.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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