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Home > Other Heterocycles > 119963-45-0
119963-45-0 | 2,6,7-Trioxabicyclo[2.2.2]octane, 4-(1,1-dimethylethyl)-1-(4-isothiocyanatophenyl)-
CAS No: 119963-45-0 Catalog No: AG000PX1 MDL No:
Product Description
Catalog Number:
AG000PX1
Chemical Name:
2,6,7-Trioxabicyclo[2.2.2]octane, 4-(1,1-dimethylethyl)-1-(4-isothiocyanatophenyl)-
CAS Number:
119963-45-0
Molecular Formula:
C16H19NO3S
Molecular Weight:
305.3920
IUPAC Name:
4-tert-butyl-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
InChI:
InChI=1S/C16H19NO3S/c1-14(2,3)15-8-18-16(19-9-15,20-10-15)12-4-6-13(7-5-12)17-11-21/h4-7H,8-10H2,1-3H3
InChI Key:
YQBOEEPCDKMJBG-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)C12OCC(CO1)(CO2)C(C)(C)C
Properties
Complexity:
420
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.109g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
305.392g/mol
Monoisotopic Mass:
305.109g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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