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101750-88-3 | 1,3-Cyclopentanedione, 2-ethyl-2-[3-oxo-5-(phenylthio)pentyl]-
CAS No: 101750-88-3 Catalog No: AG0005EP MDL No:
Product Description
Catalog Number:
AG0005EP
Chemical Name:
1,3-Cyclopentanedione, 2-ethyl-2-[3-oxo-5-(phenylthio)pentyl]-
CAS Number:
101750-88-3
Molecular Formula:
C18H22O3S
Molecular Weight:
318.4305
IUPAC Name:
2-ethyl-2-(3-oxo-5-phenylsulfanylpentyl)cyclopentane-1,3-dione
InChI:
InChI=1S/C18H22O3S/c1-2-18(16(20)8-9-17(18)21)12-10-14(19)11-13-22-15-6-4-3-5-7-15/h3-7H,2,8-13H2,1H3
InChI Key:
XQDCYGNMWMYTQA-UHFFFAOYSA-N
SMILES:
CCC1(CCC(=O)CCSc2ccccc2)C(=O)CCC1=O
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.129g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
318.431g/mol
Monoisotopic Mass:
318.129g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
76.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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