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85895-55-2 | Ethanone, 1-[3-bromo-4-(phenylthio)-3-cyclohexen-1-yl]-
CAS No: 85895-55-2 Catalog No: AG004WV5 MDL No:
Product Description
Catalog Number:
AG004WV5
Chemical Name:
Ethanone, 1-[3-bromo-4-(phenylthio)-3-cyclohexen-1-yl]-
CAS Number:
85895-55-2
Molecular Formula:
C14H15BrOS
Molecular Weight:
311.2373
IUPAC Name:
1-(3-bromo-4-phenylsulfanylcyclohex-3-en-1-yl)ethanone
InChI:
InChI=1S/C14H15BrOS/c1-10(16)11-7-8-14(13(15)9-11)17-12-5-3-2-4-6-12/h2-6,11H,7-9H2,1H3
InChI Key:
NOIUKUJRYFPCJA-UHFFFAOYSA-N
SMILES:
CC(=O)C1CCC(=C(C1)Br)Sc1ccccc1
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.003g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
311.237g/mol
Monoisotopic Mass:
310.003g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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