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189030-25-9 | 2-Cyclopenten-1-one, 2-butyl-5-methylene-3-(phenylthio)-
CAS No: 189030-25-9 Catalog No: AG002HQB MDL No:
Product Description
Catalog Number:
AG002HQB
Chemical Name:
2-Cyclopenten-1-one, 2-butyl-5-methylene-3-(phenylthio)-
CAS Number:
189030-25-9
Molecular Formula:
C16H18OS
Molecular Weight:
258.3785
IUPAC Name:
2-butyl-5-methylidene-3-phenylsulfanylcyclopent-2-en-1-one
InChI:
InChI=1S/C16H18OS/c1-3-4-10-14-15(11-12(2)16(14)17)18-13-8-6-5-7-9-13/h5-9H,2-4,10-11H2,1H3
InChI Key:
KPMJVTIQCSYNJT-UHFFFAOYSA-N
SMILES:
CCCCC1=C(Sc2ccccc2)CC(=C)C1=O
Properties
Complexity:
361
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.108g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
258.379g/mol
Monoisotopic Mass:
258.108g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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