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Home > Other Heterocycles > 113975-64-7
113975-64-7 | Bicyclo[4.1.0]heptan-2-one, 1-(phenylthio)-
CAS No: 113975-64-7 Catalog No: AG000A7U MDL No:
Product Description
Catalog Number:
AG000A7U
Chemical Name:
Bicyclo[4.1.0]heptan-2-one, 1-(phenylthio)-
CAS Number:
113975-64-7
Molecular Formula:
C13H14OS
Molecular Weight:
218.3147
IUPAC Name:
1-phenylsulfanylbicyclo[4.1.0]heptan-2-one
InChI:
InChI=1S/C13H14OS/c14-12-8-4-5-10-9-13(10,12)15-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
InChI Key:
PEARURIEXZHMKH-UHFFFAOYSA-N
SMILES:
O=C1CCCC2C1(Sc1ccccc1)C2
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.077g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.314g/mol
Monoisotopic Mass:
218.077g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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