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121851-35-2 | 2-Cyclohexen-1-one, 3-(3-buten-1-yl)-2-(phenylthio)-
CAS No: 121851-35-2 Catalog No: AG001657 MDL No:
Product Description
Catalog Number:
AG001657
Chemical Name:
2-Cyclohexen-1-one, 3-(3-buten-1-yl)-2-(phenylthio)-
CAS Number:
121851-35-2
Molecular Formula:
C16H18OS
Molecular Weight:
258.3785
IUPAC Name:
3-but-3-enyl-2-phenylsulfanylcyclohex-2-en-1-one
InChI:
InChI=1S/C16H18OS/c1-2-3-8-13-9-7-12-15(17)16(13)18-14-10-5-4-6-11-14/h2,4-6,10-11H,1,3,7-9,12H2
InChI Key:
LQLSQFJCFZORCL-UHFFFAOYSA-N
SMILES:
C=CCCC1=C(Sc2ccccc2)C(=O)CCC1
Properties
Complexity:
337
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:
4.1
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