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Home > Other Heterocycles > 122180-50-1
122180-50-1 | Bicyclo[2.2.2]octane, 1-(4-isothiocyanatophenyl)-4-pentyl-
CAS No: 122180-50-1 Catalog No: AG0016W7 MDL No:
Product Description
Catalog Number:
AG0016W7
Chemical Name:
Bicyclo[2.2.2]octane, 1-(4-isothiocyanatophenyl)-4-pentyl-
CAS Number:
122180-50-1
Molecular Formula:
C20H27NS
Molecular Weight:
313.5001
IUPAC Name:
1-(4-isothiocyanatophenyl)-4-pentylbicyclo[2.2.2]octane
InChI:
InChI=1S/C20H27NS/c1-2-3-4-9-19-10-13-20(14-11-19,15-12-19)17-5-7-18(8-6-17)21-16-22/h5-8H,2-4,9-15H2,1H3
InChI Key:
SUTKWZBANYXCPJ-UHFFFAOYSA-N
SMILES:
CCCCCC12CCC(CC1)(CC2)c1ccc(cc1)N=C=S
Properties
Complexity:
391
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.186g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.503g/mol
Monoisotopic Mass:
313.186g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9
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