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Home > Other Heterocycles > 21056-79-1
21056-79-1 | 2,3-Dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
CAS No: 21056-79-1 Catalog No: AG002KVJ MDL No:
Product Description
Catalog Number:
AG002KVJ
Chemical Name:
2,3-Dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
CAS Number:
21056-79-1
Molecular Formula:
C4H4N2O2S2
Molecular Weight:
176.2168
IUPAC Name:
2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
InChI:
InChI=1S/C4H4N2O2S2/c7-1-3-6-2(8)4(5-1)10-9-3/h3-4H,(H,5,7)(H,6,8)
InChI Key:
BDDJKTBQOQJYFJ-UHFFFAOYSA-N
SMILES:
O=C1NC2SSC1NC2=O
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.971g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
176.208g/mol
Monoisotopic Mass:
175.971g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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