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Home > Other Heterocycles > 128261-66-5
128261-66-5 | Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-3-(phenylthio)-, (1R)- (9CI)
CAS No: 128261-66-5 Catalog No: AG000XWZ MDL No:
Product Description
Catalog Number:
AG000XWZ
Chemical Name:
Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-3-(phenylthio)-, (1R)- (9CI)
CAS Number:
128261-66-5
Molecular Formula:
C16H18OS
Molecular Weight:
258.3785
IUPAC Name:
4,6,6-trimethyl-3-phenylsulfanylbicyclo[3.1.1]hept-3-en-2-one
InChI:
InChI=1S/C16H18OS/c1-10-12-9-13(16(12,2)3)14(17)15(10)18-11-7-5-4-6-8-11/h4-8,12-13H,9H2,1-3H3
InChI Key:
FVSHMNKPNMDFPL-UHFFFAOYSA-N
SMILES:
CC1=C(Sc2ccccc2)C(=O)[C@@H]2CC1C2(C)C
Properties
Complexity:
401
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:
2
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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