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162873-26-9 | 5,9-Methanocyclooctathiazole (9CI)
CAS No: 162873-26-9 Catalog No: AG001TIM MDL No:
Product Description
Catalog Number:
AG001TIM
Chemical Name:
5,9-Methanocyclooctathiazole (9CI)
CAS Number:
162873-26-9
Molecular Formula:
C10H7NS
Molecular Weight:
173.2343
IUPAC Name:
3-thia-5-azatricyclo[6.3.1.02,6]dodeca-1,4,6,8,10-pentaene
InChI:
InChI=1S/C10H7NS/c1-2-7-4-8(3-1)10-9(5-7)11-6-12-10/h1-3,5-6H,4H2
InChI Key:
JEZKRZHVOLJEGD-UHFFFAOYSA-N
SMILES:
C1=CC2=Cc3c(C(=C1)C2)scn3
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
173.03g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
173.233g/mol
Monoisotopic Mass:
173.03g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
37.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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