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Home > Other Heterocycles > 138736-72-8
138736-72-8 | Bicyclo[4.1.0]heptan-3-one, 4,7,7-trimethyl-4-(phenylthio)-
CAS No: 138736-72-8 Catalog No: AG0019GC MDL No:
Product Description
Catalog Number:
AG0019GC
Chemical Name:
Bicyclo[4.1.0]heptan-3-one, 4,7,7-trimethyl-4-(phenylthio)-
CAS Number:
138736-72-8
Molecular Formula:
C16H20OS
Molecular Weight:
260.3944
IUPAC Name:
4,7,7-trimethyl-4-phenylsulfanylbicyclo[4.1.0]heptan-3-one
InChI:
InChI=1S/C16H20OS/c1-15(2)12-9-14(17)16(3,10-13(12)15)18-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3
InChI Key:
BRNVBKZYNHRMPR-UHFFFAOYSA-N
SMILES:
O=C1CC2C(CC1(C)Sc1ccccc1)C2(C)C
Properties
Complexity:
356
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.123g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
260.395g/mol
Monoisotopic Mass:
260.123g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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