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114646-05-8 | 4,5,1,8-Benzodithiadiazecine, 3,6,8a,9,10,11,12,12a-octahydro-3,3,6,6-tetramethyl-, (1E,7E,8aR,12aR)-rel-
CAS No: 114646-05-8 Catalog No: AG000EXE MDL No:
Product Description
Catalog Number:
AG000EXE
Chemical Name:
4,5,1,8-Benzodithiadiazecine, 3,6,8a,9,10,11,12,12a-octahydro-3,3,6,6-tetramethyl-, (1E,7E,8aR,12aR)-rel-
CAS Number:
114646-05-8
Molecular Formula:
C14H24N2S2
Molecular Weight:
284.4838
IUPAC Name:
(8aR)-3,3,6,6-tetramethyl-8a,9,10,11,12,12a-hexahydro-4,5,1,8-benzodithiadiazecine
InChI:
InChI=1S/C14H24N2S2/c1-13(2)9-15-11-7-5-6-8-12(11)16-10-14(3,4)18-17-13/h9-12H,5-8H2,1-4H3/t11-,12?/m1/s1
InChI Key:
WCSIDOQPWXODDH-JHJMLUEUSA-N
SMILES:
CC1(C)SSC(C)(C)/C=N/[C@H]2[C@H](/N=C/1)CCCC2
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
284.138g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
284.48g/mol
Monoisotopic Mass:
284.138g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
75.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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